xref: /dports/science/mdynamix/md528/makemol/gaff.ff

#   General Amber Force Field GAFF
#
#   Parameters from J.Wang et al, J.Comput.Chem.,25,1157 (2004)
#
#   Amber parameter file gaff.dat adapted for MDynaMix v. 5.2.7
#   with additions of Lennard-Jones cross-terms from
#   J.P.M.Jämbeck, A.P.Lyubartsev, J.Phys.Chem.B 118, 3793 (2014)
#
#
begin_definitions
#
#    factors for 1-4 interactions  (LJ electro)
FACTORS   0.5   0.83
#type   mass      ??                  comment
c  12.01         0.616               Sp2 C carbonyl group
c1 12.01         0.360               Sp C
c2 12.01         0.360               Sp2 C
c3 12.01         0.878               Sp3 C
ca 12.01         0.360               Sp2 C in pure aromatic systems
cp 12.01         0.360               Head Sp2 C that connect two rings in biphenyl sys.
cq 12.01         0.360               Head Sp2 C that connect two rings in biphenyl sys. identical to cp
cc 12.01         0.360               Sp2 carbons in non-pure aromatic systems
cd 12.01         0.360               Sp2 carbons in non-pure aromatic systems, identical to cc
ce 12.01         0.360               Inner Sp2 carbons in conjugated systems
cf 12.01         0.360               Inner Sp2 carbons in conjugated systems, identical to ce
cg 12.01         0.360               Inner Sp carbons in conjugated systems
ch 12.01         0.360               Inner Sp carbons in conjugated systems, identical to cg
cx 12.01         0.360               Sp3 carbons in triangle systems
cy 12.01         0.360               Sp3 carbons in square systems
cu 12.01         0.360               Sp2 carbons in triangle systems
cv 12.01         0.360               Sp2 carbons in square systems
h1 1.008         0.135               H bonded to aliphatic carbon with 1 electrwd. group
h2 1.008         0.135               H bonded to aliphatic carbon with 2 electrwd. group
h3 1.008         0.135               H bonded to aliphatic carbon with 3 electrwd. group
h4 1.008         0.135               H bonded to non-sp3 carbon with 1 electrwd. group
h5 1.008         0.135               H bonded to non-sp3 carbon with 2 electrwd. group
ha 1.008         0.135               H bonded to aromatic carbon
hc 1.008         0.135               H bonded to aliphatic carbon without electrwd. group
hn 1.008         0.161               H bonded to nitrogen atoms
ho 1.008         0.135               Hydroxyl group
hp 1.008         0.135               H bonded to phosphate
hs 1.008         0.135               Hydrogen bonded to sulphur
HW 1.008         0.135               Hydrogen in water
hx 1.008         0.135               H bonded to C next to positively charged group
f  19.00         0.320               Fluorine
cl 35.45         1.910               Chlorine
br 79.90         2.880               Bromine
i  126.9         4.690               Iodine
n  14.01         0.530               Sp2 nitrogen in amide groups
n1 14.01         0.530               Sp N
n2 14.01         0.530               aliphatic Sp2 N with two connected atoms
n3 14.01         0.530               Sp3 N with three connected atoms
n4 14.01         0.530               Sp3 N with four connected atoms
na 14.01         0.530               Sp2 N with three connected atoms
nb 14.01         0.530               Sp2 N in pure aromatic systems
nc 14.01         0.530               Sp2 N in non-pure aromatic systems
nd 14.01         0.530               Sp2 N in non-pure aromatic systems, identical to nc
ne 14.01         0.530               Inner Sp2 N in conjugated systems
nf 14.01         0.530               Inner Sp2 N in conjugated systems, identical to ne
nh 14.01         0.530               Amine N connected one or more aromatic rings
no 14.01         0.530               Nitro N
o  16.00         0.434               Oxygen with one connected atom
oh 16.00         0.465               Oxygen in hydroxyl group
os 16.00         0.465               Ether and ester oxygen
OW 16.00         0.465               Oxygen in water
p2 30.97         1.538               Phosphate with two connected atoms
p3 30.97         1.538               Phosphate with three connected atoms, such as PH3
p4 30.97         1.538               Phosphate with three connected atoms, such as O=P(CH3)2
p5 30.97         1.538               Phosphate with four connected atoms, such as O=P(OH)3
pb 30.97         1.538               Sp2 P in pure aromatic systems
pc 30.97         1.538               Sp2 P in non-pure aromatic systems
pd 30.97         1.538               Sp2 P in non-pure aromatic systems, identical to pc
pe 30.97         1.538               Inner Sp2 P in conjugated systems
pf 30.97         1.538               Inner Sp2 P in conjugated systems, identical to pe
px 30.97         1.538               Special p4 in conjugated systems
py 30.97         1.538               Special p5 in conjugated systems
s  32.06         2.900               S with one connected atom
s2 32.06         2.900               S with two connected atom, involved at least one double bond
s4 32.06         2.900               S with three connected atoms
s6 32.06         2.900               S with four connected atoms
sh 32.06         2.900               Sp3 S connected with hydrogen
ss 32.06         2.900               Sp3 S in thio-ester and thio-ether
sx 32.06         2.900               Special s4 in conjugated systems
sy 32.06         2.900               Special s6 in conjugated systems
end_definitions
#
BONDS
OW    HW     0.9572     2315.4
br    br     2.5420      515.8
br    c      1.9460     1006.1
br    c1     1.7870     1476.8
br    c2     1.8830     1166.9
br    c3     1.9660      960.9
br    ca     1.8970     1128.8
br    cx     1.9100     1094.5
br    i      2.6710      596.2
br    n      1.8730     1340.7
br    n1     1.8600     1383.4
br    n2     2.0380      917.0
br    n3     1.9520     1113.3
br    n4     1.9260     1182.4
br    na     2.0020      993.6
br    nh     1.9440     1134.3
br    no     2.1010      799.7
br    o      1.8000     1167.8
br    oh     1.8660      993.2
br    os     1.8870      944.6
br    p2     2.2100      729.8
br    p3     2.2310      699.2
br    p4     2.1710      790.5
br    p5     2.1960      750.7
br    s      2.2200      714.3
br    s4     2.3410      562.3
br    s6     2.2140      723.1
br    sh     2.2090      730.2
br    ss     2.2030      739.4
c     c      1.5500     1214.6
c     c1     1.4600     1590.2
c     c2     1.4060     1883.7
c     c3     1.5080     1374.6
c     ca     1.4870     1464.2
c     cc     1.4620     1580.2
c     cd     1.4620     1580.2
c     ce     1.4740     1523.2
c     cf     1.4740     1523.2
c     cg     1.4520     1630.0
c     ch     1.4520     1630.0
c     cl     1.7660     1228.9
c     cu     1.4120     1848.1
c     cx     1.4860     1468.8
c     cy     1.5290     1291.7
c     f      1.3250     1624.1
c     ha     1.1010     1361.2
c     i      2.2090      832.8
c     n      1.3450     2002.2
c     n2     1.4200     1568.5
c     n4     1.5460     1069.8
c     nc     1.3710     1837.3
c     nd     1.3710     1837.3
c     ne     1.4090     1624.6
c     nf     1.4090     1624.6
c     no     1.5400     1089.0
c     o      1.2140     2713.2
c     oh     1.3060     1952.8
c     os     1.3430     1722.1
c     p2     1.9000      880.5
c     p3     1.8830      917.0
c     p4     1.8800      923.7
c     p5     1.8700      945.8
c     pe     1.9110      857.9
c     pf     1.9110      857.9
c     px     1.9040      872.2
c     py     1.8670      953.0
c     s      1.6750     1377.1
c     s4     1.8700      839.1
c     s6     1.8700      839.1
c     sh     1.7810     1045.1
c     ss     1.7620     1096.6
c     sx     1.8850      809.3
c     sy     1.8650      849.1
c1    c1     1.1810     4129.2
c1    c2     1.3070     2616.9
c1    c3     1.4700     1542.1
c1    ca     1.4400     1692.0
c1    cg     1.2220     3541.4
c1    ch     1.2220     3541.4
c1    cl     1.6310     1757.3
c1    cx     1.4440     1671.0
c1    f      1.2700     1965.4
c1    ha     1.0660     1573.9
c1    hc     1.0600     1614.5
c1    i      1.9890     1334.8
c1    n      1.3300     2106.1
c1    n1     1.1380     4247.7
c1    n2     1.2100     3223.2
c1    n3     1.3920     1715.8
c1    n4     1.4170     1583.5
c1    na     1.3620     1892.5
c1    ne     1.2200     3105.9
c1    nf     1.2200     3105.9
c1    ng     1.3530     1949.9
c1    nh     1.3530     1949.9
c1    no     1.4050     1645.5
c1    o      1.1660     3253.3
c1    oh     1.3260     1823.9
c1    os     1.3250     1830.1
c1    p2     1.7700     1211.3
c1    p3     1.7900     1151.8
c1    p4     1.7900     1151.8
c1    p5     1.7530     1265.3
c1    s      1.6300     1556.7
c1    s2     1.5950     1716.7
c1    s4     1.7460     1142.6
c1    s6     1.7220     1215.9
c1    sh     1.6800     1358.7
c1    ss     1.6790     1362.4
c2    c2     1.3240     2469.1
c2    c3     1.5080     1374.6
c2    ca     1.4800     1495.6
c2    cc     1.3600     2188.1
c2    cd     1.3600     2188.1
c2    ce     1.3390     2346.8
c2    cf     1.3390     2346.8
c2    cl     1.7220     1376.7
c2    cu     1.3320     2402.9
c2    cx     1.5030     1395.5
c2    cy     1.5280     1295.5
c2    f      1.3400     1543.7
c2    h4     1.0840     1459.6
c2    h5     1.0780     1496.9
c2    ha     1.0870     1441.6
c2    hc     1.0870     1441.6
c2    hx     1.0830     1465.9
c2    i      2.1530      934.5
c2    n      1.4070     1635.0
c2    n1     1.3060     2286.1
c2    n2     1.2880     2433.1
c2    n3     1.3400     2036.1
c2    n4     1.4820     1294.2
c2    na     1.3910     1721.3
c2    nc     1.3130     2231.7
c2    nd     1.3130     2231.7
c2    ne     1.2800     2502.6
c2    nf     1.2800     2502.6
c2    nh     1.3550     1936.9
c2    no     1.4630     1371.7
c2    o      1.2610     2286.9
c2    oh     1.3330     1781.1
c2    os     1.3570     1643.8
c2    p2     1.6700     1573.9
c2    p3     1.8340     1032.5
c2    p4     1.8220     1063.5
c2    p5     1.8200     1068.5
c2    pe     1.6910     1487.6
c2    pf     1.6910     1487.6
c2    s      1.7340     1178.6
c2    s2     1.6100     1645.9
c2    s4     1.7600     1102.0
c2    s6     1.7600     1102.0
c2    sh     1.7720     1068.9
c2    ss     1.7360     1172.4
c3    c3     1.5350     1269.1
c3    ca     1.5130     1354.5
c3    cc     1.4990     1412.3
c3    cd     1.4990     1412.3
c3    ce     1.5050     1387.2
c3    cf     1.5050     1387.2
c3    cl     1.7860     1168.2
c3    cu     1.4780     1504.8
c3    cv     1.4890     1455.4
c3    cx     1.5140     1350.3
c3    cy     1.5290     1291.7
c3    f      1.3440     1523.2
c3    h1     1.0930     1406.4
c3    h2     1.1000     1366.6
c3    h3     1.0930     1406.4
c3    hc     1.0920     1412.3
c3    hx     1.0910     1418.1
c3    i      2.1620      917.4
c3    n      1.4600     1384.2
c3    n1     1.4700     1361.2
c3    n2     1.4770     1313.9
c3    n3     1.4700     1342.4
c3    n4     1.4990     1229.3
c3    na     1.4560     1401.4
c3    nc     1.4560     1401.4
c3    nd     1.4560     1401.4
c3    nh     1.4580     1393.0
c3    no     1.5330     1111.2
c3    o      1.3350     1769.4
c3    oh     1.4260     1315.1
c3    os     1.4390     1262.4
c3    p2     1.8550      981.0
c3    p3     1.8440     1007.4
c3    p4     1.8330     1035.0
c3    p5     1.8130     1087.4
c3    px     1.8240     1058.1
c3    py     1.8130     1087.4
c3    s      1.8450      891.4
c3    s4     1.8070      978.9
c3    s6     1.7740     1063.5
c3    sh     1.8220      943.3
c3    ss     1.8210      945.4
c3    sx     1.8090      973.9
c3    sy     1.7820     1042.1
ca    ca     1.3870     2003.1
ca    cc     1.4340     1723.8
ca    cd     1.4340     1723.8
ca    ce     1.4720     1532.4
ca    cf     1.4720     1532.4
ca    cg     1.4380     1702.4
ca    ch     1.4380     1702.4
ca    cl     1.7290     1351.6
ca    cp     1.3950     1951.6
ca    cx     1.4860     1468.8
ca    f      1.3440     1523.2
ca    h4     1.0880     1435.7
ca    h5     1.0850     1453.7
ca    ha     1.0870     1441.6
ca    i      2.0950     1056.8
ca    n      1.4220     1558.8
ca    n1     1.4000     1666.8
ca    n2     1.4700     1342.4
ca    n4     1.4650     1363.3
ca    na     1.3500     1969.1
ca    nb     1.3420     2022.7
ca    nc     1.3360     2063.8
ca    nd     1.3360     2063.8
ca    ne     1.4310     1514.9
ca    nf     1.4310     1514.9
ca    nh     1.3640     1880.0
ca    no     1.4680     1350.7
ca    o      1.2750     2176.0
ca    oh     1.3620     1616.6
ca    os     1.3730     1559.2
ca    p2     1.8400     1017.4
ca    p3     1.8240     1058.1
ca    p4     1.8060     1106.6
ca    p5     1.7950     1137.2
ca    pe     1.8290     1045.1
ca    pf     1.8290     1045.1
ca    px     1.8250     1055.5
ca    py     1.8000     1123.4
ca    s      1.7390     1163.6
ca    s4     1.7880     1026.7
ca    s6     1.7590     1104.9
ca    sh     1.7870     1029.2
ca    ss     1.7700     1074.4
ca    sx     1.8070      978.9
ca    sy     1.7840     1037.1
cc    cc     1.4290     1751.4
cc    cd     1.3710     2110.2
cc    cf     1.3620     2173.9
cc    cg     1.4270     1762.3
cc    ch     1.4270     1762.3
cc    cl     1.7000     1458.3
cc    h4     1.0830     1465.9
cc    h5     1.0790     1490.6
cc    ha     1.0850     1453.7
cc    n      1.3800     1783.7
cc    n2     1.2980     2350.2
cc    na     1.3710     1837.3
cc    nc     1.3760     1807.1
cc    nd     1.3350     2070.9
cc    nh     1.3640     1880.0
cc    oh     1.3470     1699.5
cc    os     1.3700     1574.7
cc    pd     1.7330     1332.3
cc    ss     1.7370     1169.4
cd    cd     1.4290     1751.4
cd    cd     1.3710     2110.2
cd    ce     1.3620     2173.9
cd    cg     1.4270     1762.3
cd    ch     1.4270     1762.3
cd    cl     1.7000     1458.3
cd    h4     1.0830     1465.9
cd    h5     1.0790     1490.6
cd    ha     1.0850     1453.7
cd    n      1.3800     1783.7
cd    n2     1.2980     2350.2
cd    na     1.3710     1837.3
cd    nc     1.3350     2070.9
cd    nd     1.3760     1807.1
cd    nh     1.3640     1880.0
cd    oh     1.3470     1699.5
cd    os     1.3700     1574.7
cd    pc     1.7330     1332.3
cd    ss     1.7370     1169.4
ce    ce     1.4510     1635.0
ce    cf     1.3380     2354.8
ce    cg     1.4310     1740.1
ce    ch     1.4310     1740.1
ce    ha     1.0890     1429.9
ce    n1     1.3190     2186.5
ce    n2     1.2790     2511.4
ce    ne     1.4140     1598.6
ce    nh     1.3410     2029.4
ce    p2     1.8140     1084.9
ce    pe     1.8180     1074.0
ce    px     1.8210     1066.0
ce    py     1.7940     1140.1
ce    s      1.6800     1358.7
ce    sx     1.7970     1003.6
ce    sy     1.7820     1042.1
cf    cf     1.4510     1635.0
cf    cf     1.3380     2354.8
cf    cg     1.4310     1740.1
cf    ch     1.4310     1740.1
cf    ha     1.0890     1429.9
cf    n1     1.3190     2186.5
cf    n2     1.2790     2511.4
cf    nf     1.4140     1598.6
cf    nh     1.3410     2029.4
cf    p2     1.8140     1084.9
cf    pf     1.8180     1074.0
cf    px     1.8210     1066.0
cf    py     1.7940     1140.1
cf    s      1.6800     1358.7
cf    sx     1.7970     1003.6
cf    sy     1.7820     1042.1
cg    cg     1.3770     2069.2
cg    ch     1.1910     3975.6
cg    n1     1.1430     4164.8
cg    ne     1.3630     1886.2
cg    pe     1.6210     1799.6
ch    ch     1.3770     2069.2
ch    ch     1.1910     3975.6
ch    n1     1.1430     4164.8
ch    nf     1.3630     1886.2
ch    pf     1.6210     1799.6
cl    cl     2.2670      600.0
cl    cx     1.7550     1263.6
cl    cy     1.7680     1222.6
cl    f      1.6480     1250.2
cl    i      2.5500      684.6
cl    n      1.7280     1389.2
cl    n1     1.6300     1807.1
cl    n2     1.8190     1102.9
cl    n3     1.7690     1250.2
cl    n4     1.7530     1302.6
cl    na     1.8350     1060.1
cl    nh     1.7630     1269.5
cl    no     1.8400     1047.2
cl    o      1.4830     2334.7
cl    oh     1.6900     1296.7
cl    os     1.7300     1167.3
cl    p2     2.0700      910.7
cl    p3     2.0080     1044.2
cl    p4     2.0080     1044.2
cl    p5     2.0080     1044.2
cl    pb     1.9970     1070.2
cl    s      2.0720      873.8
cl    s2     2.1610      723.1
cl    s4     2.0720      873.8
cl    s6     2.0720      873.8
cl    sh     2.0720      873.8
cl    ss     2.0720      873.8
cl    sx     2.0720      873.8
cl    sy     2.0720      873.8
cp    cp     1.4900     1450.8
cp    nb     1.3500     1969.1
cq    cq     1.4900     1450.8
cu    cu     1.2940     2737.0
cu    cx     1.5090     1370.4
cu    ha     1.0810     1478.0
cv    cv     1.3350     2378.6
cv    cy     1.5130     1354.5
cv    ha     1.0870     1441.6
cx    cv     1.5080     1374.6
cx    cx     1.4990     1412.3
cx    cy     1.5150     1346.1
cx    f      1.3580     1453.7
cx    h1     1.0870     1441.6
cx    h2     1.0830     1465.9
cx    hc     1.0860     1447.9
cx    n      1.4750     1321.8
cx    n2     1.4820     1294.2
cx    n3     1.4720     1334.4
cx    oh     1.3610     1622.0
cx    os     1.4200     1340.3
cx    p3     1.8670      953.0
cx    s4     1.8220      943.3
cx    s6     1.7310     1187.9
cx    ss     1.8150      959.7
cy    cy     1.5540     1200.8
cy    h1     1.0970     1383.4
cy    hc     1.0940     1400.6
cy    n3     1.4840     1286.2
cy    oh     1.4150     1361.6
cy    os     1.4620     1175.3
f     n      1.3970     1640.0
f     n1     1.4100     1573.1
f     n2     1.4440     1413.1
f     n3     1.4060     1593.6
f     n4     1.3080     2205.7
f     na     1.4110     1568.0
f     nh     1.4260     1495.2
f     no     1.4670     1316.4
f     o      1.3300     1851.5
f     oh     1.4440     1278.7
f     os     1.4230     1365.8
f     p2     1.5360     1202.9
f     p3     1.5780     1065.6
f     p4     1.5900     1030.0
f     p5     1.5790     1062.7
f     s      1.6600      976.8
f     s2     1.6430     1023.3
f     s4     1.5910     1182.4
f     s6     1.5560     1306.8
f     sh     1.6490     1006.6
f     ss     1.6340     1048.8
hn    n      1.0090     1717.5
hn    n1     0.9860     1905.5
hn    n2     1.0290     1572.2
hn    n3     1.0180     1650.1
hn    n4     1.0330     1545.0
hn    na     1.0110     1702.4
hn    nh     1.0140     1679.8
hn    no     1.0230     1614.5
ho    o      0.9810     1498.5
ho    oh     0.9740     1547.5
hp    p2     1.3360     1612.4
hp    p3     1.4090     1269.1
hp    p4     1.3490     1543.7
hp    p5     1.4070     1277.0
hs    s      1.3530     1199.2
hs    s4     1.3750     1115.4
hs    s6     1.3590     1175.7
hs    sh     1.3370     1265.3
i     i      2.9170      457.2
i     n      2.0980     1165.2
i     n1     2.0600     1264.9
i     n2     2.3040      764.5
i     n3     2.1850      970.5
i     n4     2.1550     1032.5
i     na     2.1290     1090.7
i     nh     2.1500     1043.4
i     no     2.2310      883.5
i     o      1.9800     1355.8
i     oh     2.1010     1038.0
i     os     2.1290      978.1
i     p2     2.6430      453.0
i     p3     2.5660      517.5
i     p4     2.3520      766.2
i     p5     2.5960      491.1
i     s      2.4300      733.1
i     s4     2.8700      346.7
i     s6     2.8700      346.7
i     sh     2.5600      579.9
i     ss     2.5710      569.0
n     n      1.3900     1966.6
n     n1     1.3400     2319.2
n     n2     1.3710     2092.2
n     n3     1.4080     1856.1
n     n4     1.4320     1720.0
n     na     1.3790     2038.2
n     nc     1.3520     2227.9
n     nd     1.3520     2227.9
n     nh     1.4120     1832.6
n     no     1.4560     1596.1
n     o      1.2640     2707.3
n     oh     1.4100     1655.5
n     os     1.4290     1558.8
n     p2     1.7330     1299.2
n     p3     1.7700     1181.6
n     p4     1.7340     1295.9
n     p5     1.7130     1369.1
n     pc     1.7400     1276.2
n     pd     1.7400     1276.2
n     s      1.7670     1036.3
n     s4     1.7820      997.3
n     s6     1.7320     1133.8
n     sh     1.7280     1145.6
n     ss     1.7170     1179.1
n1    n1     1.1240     5115.3
n1    n1     1.1000     5718.2
n1    n2     1.2160     3589.9
n1    n3     1.3500     2243.0
n1    n4     1.3600     2169.7
n1    na     1.3500     2243.0
n1    nc     1.2160     3589.9
n1    nd     1.2160     3589.9
n1    ne     1.2520     3148.2
n1    nf     1.2520     3148.2
n1    nh     1.3400     2319.2
n1    no     1.4000     1904.2
n1    o      1.2770     2585.5
n1    oh     1.3000     2385.8
n1    os     1.3100     2304.9
n1    p2     1.6780     1502.3
n1    p3     1.6600     1577.2
n1    p4     1.6800     1478.0
n1    p5     1.5710     2021.1
n1    s      1.6590     1376.3
n1    s2     1.4490     2530.2
n1    s4     1.6500     1410.2
n1    s6     1.4160     2806.5
n1    sh     1.6100     1574.7
n1    ss     1.6100     1574.7
n2    n2     1.2710     2942.2
n2    n3     1.3290     2406.7
n2    n4     1.6790      840.7
n2    na     1.4030     1885.8
n2    nc     1.2550     3114.7
n2    nd     1.2550     3114.7
n2    ne     1.2780     2870.2
n2    nf     1.2780     2870.2
n2    nh     1.3560     2198.6
n2    no     1.6260      971.0
n2    o      1.2090     3307.3
n2    oh     1.3940     1742.6
n2    os     1.4060     1676.9
n2    p2     1.6050     1835.2
n2    p3     1.7640     1199.6
n2    p4     1.7240     1330.2
n2    p5     1.5990     1866.6
n2    pe     1.5400     2210.3
n2    pf     1.5400     2210.3
n2    s      1.5410     1918.1
n2    s2     1.5120     2089.3
n2    s4     1.6100     1574.7
n2    s6     1.5330     1963.3
n2    sh     1.7380     1116.3
n2    ss     1.6560     1387.6
n3    n3     1.4540     1606.1
n3    n4     1.4140     1820.9
n3    na     1.4200     1786.6
n3    nh     1.4200     1786.6
n3    no     1.4450     1651.8
n3    o      1.3030     2361.5
n3    oh     1.3960     1731.3
n3    os     1.4400     1505.6
n3    p2     1.6700     1535.0
n3    p3     1.7300     1309.7
n3    p4     1.6970     1428.2
n3    p5     1.6630     1564.3
n3    s      1.7920      972.6
n3    s4     1.7610     1052.2
n3    s6     1.6320     1481.4
n3    sh     1.7390     1113.3
n3    ss     1.7220     1163.6
n4    n4     1.4840     1465.0
n4    na     1.4350     1704.1
n4    nh     1.4660     1547.9
n4    no     1.4800     1483.0
n4    o      1.3610     1941.1
n4    oh     1.4000     1709.1
n4    os     1.4210     1598.6
n4    p2     1.9420      778.4
n4    p3     1.8800      900.6
n4    p4     1.9380      785.5
n4    p5     1.8300     1017.0
n4    py     1.9020      855.0
n4    s      1.8320      880.5
n4    s4     1.9720      632.2
n4    s6     1.9140      723.1
n4    sh     1.8110      927.4
n4    ss     1.8120      925.3
na    na     1.4010     1898.0
na    nc     1.3500     2243.0
na    nd     1.3500     2243.0
na    nh     1.4010     1898.0
na    no     1.4390     1682.8
na    o      1.2650     2697.7
na    oh     1.3970     1725.9
na    os     1.4440     1487.2
na    p2     1.7490     1246.9
na    p3     1.7620     1205.9
na    p4     1.5640     2061.7
na    p5     1.7150     1362.0
na    pc     1.7320     1302.6
na    pd     1.7320     1302.6
na    py     1.7120     1372.5
na    s      1.7650     1041.3
na    s4     1.7930      970.1
na    s6     1.7270     1148.5
na    sh     1.7210     1166.5
na    ss     1.7330     1130.9
na    sy     1.7270     1148.5
nb    nb     1.3420     2303.7
nb    pb     1.5870     1930.6
nc    nc     1.3790     2038.2
nc    nd     1.3150     2524.3
nc    os     1.3950     1737.2
nc    ss     1.5600     1815.1
nc    sy     1.5550     1841.4
nd    nd     1.3790     2038.2
nd    nd     1.3150     2524.3
nd    os     1.3950     1737.2
nd    ss     1.5600     1815.1
nd    sy     1.5550     1841.4
ne    ne     1.4790     1487.6
ne    nf     1.2570     3092.5
ne    o      1.2280     3083.3
ne    p2     1.5630     2068.0
ne    pe     1.7120     1372.5
ne    px     1.7020     1409.3
ne    py     1.7210     1340.7
ne    s      1.5370     1940.7
ne    sx     1.8380      868.0
ne    sy     1.7520     1076.5
nf    nf     1.4790     1487.6
nf    nf     1.2570     3092.5
nf    o      1.2280     3083.3
nf    p2     1.5630     2068.0
nf    pf     1.7120     1372.5
nf    px     1.7020     1409.3
nf    py     1.7210     1340.7
nf    s      1.5370     1940.7
nf    sx     1.8380      868.0
nf    sy     1.7520     1076.5
nh    nh     1.4010     1898.0
nh    no     1.4560     1596.1
nh    o      1.2870     2496.3
nh    oh     1.4400     1505.6
nh    os     1.4410     1501.0
nh    p2     1.6790     1498.1
nh    p3     1.7300     1309.7
nh    p4     1.7060     1394.7
nh    p5     1.6710     1530.8
nh    s      1.7840      992.3
nh    s4     1.7490     1084.9
nh    s6     1.6930     1256.1
nh    sh     1.7080     1207.1
nh    ss     1.7080     1207.1
nh    sy     1.6640     1357.4
no    no     1.8240      579.1
no    o      1.2190     3187.1
no    oh     1.4060     1676.9
no    os     1.4770     1343.2
no    p2     1.7380     1282.5
no    p3     1.8440      982.7
no    p4     1.8700      922.8
no    p5     1.8340     1007.0
no    s      1.7420     1104.5
no    s4     1.9960      598.7
no    s6     1.9760      626.4
no    sh     1.8040      943.7
no    ss     1.8280      889.3
o     o      1.4300     1609.1
o     oh     1.5170     1233.5
o     os     1.5040     1282.5
o     p2     1.5080     1882.9
o     p3     1.5150     1844.0
o     p4     1.5030     1910.9
o     p5     1.4810     2042.0
o     pe     1.5210     1811.3
o     pf     1.5210     1811.3
o     px     1.5010     1922.7
o     py     1.4880     1999.3
o     s      1.8020      815.6
o     s2     1.5990     1396.8
o     s4     1.4970     1878.7
o     s6     1.4360     2265.6
o     sh     1.6050     1373.3
o     ss     1.5370     1668.5
o     sx     1.5080     1818.0
o     sy     1.4660     2064.2
oh    oh     1.4690     1425.7
oh    os     1.4670     1434.5
oh    p2     1.6300     1326.4
oh    p3     1.6770     1167.3
oh    p4     1.6410     1287.1
oh    p5     1.6250     1344.9
oh    py     1.6130     1390.5
oh    s      1.8120      795.5
oh    s4     1.6700     1148.5
oh    s6     1.5880     1440.7
oh    sh     1.6920     1082.8
oh    ss     1.6820     1112.1
oh    sy     1.6340     1267.0
os    os     1.4660     1438.7
os    p2     1.5730     1557.1
os    p3     1.6860     1139.7
os    p4     1.6360     1304.7
os    p5     1.6020     1434.0
os    py     1.6170     1375.4
os    s      1.8000      819.8
os    s4     1.6990     1063.1
os    s6     1.5770     1486.4
os    sh     1.6710     1145.6
os    ss     1.7040     1048.8
os    sy     1.6990     1063.1
p2    p2     1.7860     2052.9
p2    p3     2.1520      887.2
p2    p4     2.1790      839.1
p2    p5     2.1800      837.0
p2    pe     1.8670     1681.5
p2    pf     1.8670     1681.5
p2    s      1.7720     1514.0
p2    s4     2.1900      583.7
p2    s6     2.1800      595.8
p2    sh     1.9710      937.9
p2    ss     1.9660      948.8
p3    p3     2.2140      780.9
p3    p4     2.2160      777.5
p3    p5     2.2130      782.6
p3    s      2.0700      752.4
p3    s4     2.0870      725.2
p3    s6     2.0770      740.7
p3    sh     2.1320      658.6
p3    ss     2.1210      674.1
p4    p4     2.0340     1143.5
p4    p5     2.2370      745.3
p4    s      2.1460      639.4
p4    s4     2.2510      515.8
p4    s6     2.2690      497.8
p4    sh     2.1150      682.9
p4    ss     2.1040      699.2
p5    p5     2.0540     1094.5
p5    s      1.9220     1050.1
p5    s4     2.0400      803.5
p5    s6     2.0400      803.5
p5    sh     2.0820      732.7
p5    ss     2.1100      690.0
pe    pe     2.0920     1007.8
pe    pf     2.0550     1092.0
pe    px     2.0050     1220.1
pe    py     2.0250     1166.5
pe    s      1.7580     1568.9
pe    sx     2.1680      610.9
pe    sy     2.2130      556.9
pf    pf     2.0920     1007.8
pf    pf     2.0550     1092.0
pf    px     2.0050     1220.1
pf    py     2.0250     1166.5
pf    s      1.7580     1568.9
pf    sx     2.1680      610.9
pf    sy     2.2130      556.9
px    py     2.1990      805.2
px    sx     2.2420      525.0
px    sy     2.2490      517.9
py    py     2.1860      826.9
py    sx     2.2590      507.5
py    sy     2.1820      593.3
s     s      2.0300      707.6
s     s2     1.8970      959.7
s     s4     2.0760      639.8
s     s6     2.0380      695.0
s     sh     2.1100      594.6
s     ss     2.0890      621.8
s4    s4     2.0800      634.3
s4    s6     2.0800      634.3
s4    sh     2.1680      526.3
s4    ss     2.1660      528.4
s6    s6     2.0800      634.3
s6    sh     2.1080      597.1
s6    ss     2.1180      584.5
sh    sh     2.0580      665.3
sh    ss     2.0670      652.3
ss    ss     2.0500      677.0
sx    sx     2.3910      338.7
sx    sy     2.2550      440.9
sy    sy     2.2500      445.5
ANGLES
HW    OW    HW     104.52      418.7
##hw    hw    ow     127.74        0.0
br    c     br     113.10      280.1
br    c     c3     110.74      265.0
br    c     o      121.46      264.6
c     c     c      111.68      260.9
c     c     c3     116.86      258.3
c     c     cc     111.67      268.0
c     c     cd     111.67      268.0
c     c     ha     115.43      187.6
c     c     hc     117.08      186.7
c     c     n      104.81      292.7
c     c     o      122.34      279.7
c     c     oh     113.23      285.6
c1    c     c1     115.32      272.6
c1    c     o      122.34      292.7
c2    c     c2     116.78      281.4
c2    c     ha     115.95      203.5
c2    c     o      119.12      304.8
c2    c     s      119.16      270.9
c3    c     c3     116.05      262.9
c3    c     ca     119.53      260.9
c3    c     cc     104.51      281.4
c3    c     cd     104.51      281.4
c3    c     ce     117.28      264.6
c3    c     cf     117.28      264.6
c3    c     cg     115.00      269.2
c3    c     ch     115.00      269.2
c3    c     cl     111.99      243.7
c3    c     f      110.70      280.1
c3    c     ha     115.22      192.6
c3    c     i      112.94      238.2
c3    c     n      115.15      284.3
c3    c     n2     114.53      278.9
c3    c     n4     112.26      270.5
c3    c     ne     113.38      281.4
c3    c     nf     113.38      281.4
c3    c     nh     113.58      285.6
c3    c     o      123.11      284.7
c3    c     oh     112.20      292.3
c3    c     os     111.96      290.2
c3    c     p3     116.42      311.9
c3    c     p5     118.90      310.7
c3    c     pe     114.85      310.7
c3    c     pf     114.85      310.7
c3    c     px     115.60      310.7
c3    c     py     118.16      311.9
c3    c     s      123.73      259.6
c3    c     s4     114.79      249.5
c3    c     s6     114.72      250.0
c3    c     sh     114.21      259.6
c3    c     ss     114.32      261.3
c3    c     sx     113.97      249.1
c3    c     sy     114.28      250.8
ca    c     ca     119.53      262.9
ca    c     cc     114.09      271.3
ca    c     cd     114.09      271.3
ca    c     ha     114.12      196.0
ca    c     n      112.03      290.6
ca    c     o      123.44      287.6
ca    c     oh     115.46      291.0
ca    c     os     115.54      288.1
ca    c     s      124.28      260.4
ca    c     sh     118.63      255.8
cc    c     cc     114.45      273.4
cd    c     cd     114.45      273.4
cc    c     cd     112.79      275.1
cc    c     n      111.86      293.9
cd    c     n      111.86      293.9
cc    c     o      125.71      288.5
cd    c     o      125.71      288.5
cc    c     os     112.30      295.2
cd    c     os     112.30      295.2
cd    c     oh     111.59      299.4
cc    c     oh     111.59      299.4
ce    c     ce     116.78      268.4
cf    c     cf     116.78      268.4
ce    c     ha     115.22      196.4
cf    c     ha     115.22      196.4
ce    c     n      115.01      288.5
cf    c     n      115.01      288.5
ce    c     o      122.92      290.2
cf    c     o      122.92      290.2
ce    c     oh     112.41      296.4
cf    c     oh     112.41      296.4
ce    c     s      117.80      268.4
cf    c     s      117.80      268.4
cg    c     cg     115.38      273.8
ch    c     ch     115.38      273.8
cg    c     ha     113.90      200.1
ch    c     ha     113.90      200.1
cg    c     o      122.31      293.9
ch    c     o      122.31      293.9
cl    c     cl     111.30      229.4
cl    c     f      112.00      247.0
cl    c     ha     109.90      169.2
cl    c     o      121.51      250.4
cl    c     s      127.60      237.4
cx    c     cx      64.60      357.6
cy    c     cy      90.55      293.5
cy    c     o      135.74      268.4
cy    c     os      94.37      313.2
f     c     f      107.35      302.3
f     c     h      109.90      215.6
f     c     o      123.44      306.5
f     c     s      124.00      265.5
h     c     o      127.30      222.3
ha    c     ha     115.61      158.7
ha    c     i      110.58      153.7
ha    c     n      112.37      219.4
ha    c     o      121.94      227.4
ha    c     oh     111.82      226.1
ha    c     os     110.34      222.7
ha    c     s      119.56      185.5
hc    c     hc     115.68      164.5
hc    c     n      120.00      214.0
hc    c     nh     112.70      219.8
hc    c     o      120.00      232.0
hc    c     oh     113.70      226.5
hc    c     os     113.58      221.5
i     c     i      116.45      250.4
i     c     o      122.02      232.4
n     c     n      111.70      315.7
n     c     nc     116.84      305.7
n     c     nd     116.84      305.7
n     c     o      122.03      317.4
n     c     os     115.25      312.8
n     c     s      123.88      275.1
n     c     ss     107.69      283.5
n2    c     n2     110.31      300.6
n2    c     na     118.60      296.0
n2    c     o      122.50      305.7
n3    c     n3     112.98      303.1
n3    c     o      122.26      310.3
n4    c     n4     114.64      270.9
n4    c     o      118.83      291.4
na    c     na     115.40      306.5
na    c     o      122.85      314.0
nc    c     o      125.29      309.4
nd    c     o      125.29      309.4
ne    c     ne     110.31      303.1
nf    c     nf     110.31      303.1
ne    c     o      124.39      304.8
nf    c     o      124.39      304.8
nh    c     nh     110.98      314.9
nh    c     o      124.62      313.2
no    c     no     109.28      278.4
no    c     o      125.36      284.7
o     c     o      127.33      331.2
o     c     oh     122.88      324.1
o     c     os     122.43      319.0
o     c     p2     123.10      317.0
o     c     p3     120.79      322.8
o     c     pe     123.02      314.9
o     c     pf     123.02      314.9
o     c     px     119.10      321.1
o     c     py     120.52      325.7
o     c     s      120.44      285.6
o     c     s4     121.15      256.2
o     c     s6     119.45      258.3
o     c     sh     121.41      268.8
o     c     ss     122.29      270.5
o     c     sx     121.15      254.2
o     c     sy     119.32      259.2
oh    c     oh     110.56      330.4
oh    c     s      123.44      278.9
os    c     os     107.49      325.7
p2    c     p2     113.75      395.3
p3    c     p3     118.04      391.5
p3    c     py      90.08      450.1
p5    c     p5     123.76      385.2
pe    c     pe     113.77      393.2
pf    c     pf     113.77      393.2
py    c     py     123.80      385.6
s     c     s      120.40      272.2
s     c     sh     121.94      261.7
s     c     ss     125.90      259.2
s4    c     s4     108.81      256.7
s6    c     s6     115.75      248.7
sh    c     sh     115.33      261.7
ss    c     ss     113.00      267.1
sx    c     sx     108.80      254.6
sy    c     sy     115.78      249.1
br    c1    c1     180.00      229.9
c     c1    c1     180.00      235.7
c1    c1    c1     180.00      269.6
c1    c1    c2     180.00      254.6
c1    c1    c3     177.99      236.1
c1    c1    ca     180.00      238.2
c1    c1    cl     180.00      215.2
c1    c1    f      180.00      255.4
c1    c1    ha     178.38      187.6
c1    c1    hc     180.00      187.2
c1    c1    i      180.00      208.5
c1    c1    n      177.18      260.0
c1    c1    n1     180.00      281.4
c1    c1    n2     180.00      273.0
c1    c1    n3     180.00      250.4
c1    c1    n4     179.56      247.5
c1    c1    na     176.75      256.2
c1    c1    nh     179.27      255.8
c1    c1    no     180.00      248.7
c1    c1    o      180.00      279.7
c1    c1    oh     176.65      262.5
c1    c1    os     176.42      262.9
c1    c1    p2     180.00      273.0
c1    c1    p3     169.63      278.0
c1    c1    p4     180.00      270.1
c1    c1    p5     176.17      278.4
c1    c1    s      179.97      233.2
c1    c1    s4     167.47      226.5
c1    c1    s6     174.38      224.8
c1    c1    sh     180.00      226.5
c1    c1    ss     173.22      231.1
c2    c1    c2     180.00      243.7
c2    c1    o      179.50      264.2
c2    c1    s2     172.98      237.4
c3    c1    n1     177.57      244.1
cg    c1    ha     177.41      184.2
ch    c1    ha     177.41      184.2
n1    c1    n1     102.01      390.2
n1    c1    n3     169.70      266.7
n1    c1    os     178.59      270.9
n1    c1    p3     171.20      283.5
n1    c1    ss     178.68      233.6
n2    c1    o      171.79      289.3
n2    c1    s      174.05      242.0
ne    c1    o      172.33      287.6
nf    c1    o      172.33      287.6
br    c2    br     115.06      287.2
br    c2    c2     122.42      264.2
br    c2    ha     113.28      180.9
c     c2    c      118.88      278.9
c     c2    c2     120.70      284.3
c     c2    c3     119.70      267.5
c     c2    ha     121.33      199.7
c     c2    hc     119.70      201.0
c1    c2    c1     116.77      302.7
c1    c2    c2     121.62      294.3
c1    c2    c3     121.60      272.6
c1    c2    f      124.90      284.7
c1    c2    ha     121.37      211.0
c2    c2    c2     121.81      292.3
c2    c2    c3     123.42      269.2
c2    c2    ca     117.00      280.1
c2    c2    cc     117.21      293.9
c2    c2    cd     117.21      293.9
c2    c2    cl     122.79      244.5
c2    c2    cx     105.70      291.8
c2    c2    cy     103.30      291.8
c2    c2    f      124.01      283.9
c2    c2    h4     124.68      206.4
c2    c2    ha     120.94      209.3
c2    c2    hc     119.70      210.6
c2    c2    hx     126.45      205.2
c2    c2    i      121.03      235.7
c2    c2    n      123.45      288.1
c2    c2    n2     126.01      298.5
c2    c2    n3     124.55      294.3
c2    c2    n4     121.52      281.4
c2    c2    na     121.38      292.3
c2    c2    nh     124.99      292.3
c2    c2    no     121.89      283.0
c2    c2    o      130.89      297.3
c2    c2    oh     122.28      299.8
c2    c2    os     121.43      298.1
c2    c2    p2     115.10      354.6
c2    c2    p3     124.83      314.9
c2    c2    p4     119.76      323.2
c2    c2    p5     125.97      315.7
c2    c2    s      129.37      256.7
c2    c2    s4     119.84      263.4
c2    c2    s6     120.01      262.9
c2    c2    sh     125.70      255.4
c2    c2    ss     118.62      267.5
c3    c2    c3     116.52      262.5
c3    c2    cc     125.64      264.6
c3    c2    cd     125.64      264.6
c3    c2    ce     117.40      275.1
c3    c2    cf     117.40      275.1
c3    c2    h4     127.53      183.4
c3    c2    ha     117.30      191.3
c3    c2    hc     120.00      188.8
c3    c2    n2     121.24      280.9
c3    c2    na     122.54      272.2
c3    c2    ne     122.15      280.5
c3    c2    nf     122.15      280.5
c3    c2    nh     118.59      279.3
c3    c2    o      116.88      289.3
c3    c2    oh     118.81      282.2
c3    c2    p2     122.74      330.8
c3    c2    s      115.44      262.9
ca    c2    ca     117.88      265.9
ca    c2    hc     123.30      189.7
cc    c2    ha     120.76      205.6
cd    c2    ha     120.76      205.6
ce    c2    ha     121.19      207.7
cf    c2    ha     121.19      207.7
cl    c2    cl     114.77      231.5
cl    c2    ha     113.20      171.2
cx    c2    ha     125.40      185.5
f     c2    f      109.60      296.0
f     c2    ha     110.00      214.8
h4    c2    n      119.41      206.0
h4    c2    n2     116.67      223.2
h4    c2    na     116.25      211.0
h4    c2    os     113.70      218.6
h4    c2    ss     118.47      179.2
h5    c2    n2     123.09      217.7
h5    c2    na     126.39      202.2
ha    c2    ha     117.65      159.1
ha    c2    n      113.40      211.4
ha    c2    n1     120.76      216.9
ha    c2    n2     120.54      219.4
ha    c2    n3     113.54      219.4
ha    c2    na     112.42      214.4
ha    c2    ne     121.18      219.8
ha    c2    nf     121.18      219.8
ha    c2    nh     116.68      214.8
ha    c2    no     112.14      205.6
ha    c2    o      117.23      226.9
ha    c2    oh     116.18      219.0
ha    c2    os     112.69      219.4
ha    c2    p2     121.48      233.2
ha    c2    p3     114.31      217.7
ha    c2    p4     117.86      216.0
ha    c2    p5     120.10      214.4
ha    c2    pe     121.46      230.3
ha    c2    pf     121.46      230.3
ha    c2    s      115.70      181.7
ha    c2    s2     118.74      193.4
ha    c2    s4     115.30      179.2
ha    c2    s6     116.60      178.4
ha    c2    sh     111.74      180.9
ha    c2    ss     116.72      180.9
hc    c2    hc     118.92      158.3
hc    c2    n      114.04      210.6
hc    c2    n2     120.40      219.4
hc    c2    na     119.10      208.1
hc    c2    nh     113.36      217.7
hc    c2    no     112.12      205.6
hc    c2    oh     116.22      219.0
hc    c2    os     116.11      216.5
hc    c2    p3     117.19      215.2
hc    c2    p5     119.58      214.8
hc    c2    s4     116.12      178.8
hc    c2    s6     115.45      179.2
hc    c2    sh     115.63      177.5
hc    c2    ss     115.62      181.7
hn    c2    n4     112.74       49.8
hx    c2    n4     113.03      202.7
i     c2    i      117.94      255.4
n     c2    n      113.23      299.4
n     c2    n2     125.95      295.6
n     c2    na     105.42      312.4
n     c2    ss     109.31      282.2
n2    c2    n2     113.82      326.6
n2    c2    na     123.62      300.2
n2    c2    nh     124.27      304.0
n2    c2    oh     122.08      311.5
n2    c2    os     118.96      312.4
n2    c2    ss     129.77      263.4
n3    c2    n3     118.47      307.3
n4    c2    n4     113.93      283.5
na    c2    na     109.33      308.6
ne    c2    nh     122.72      306.9
nf    c2    nh     122.72      306.9
nh    c2    nh     117.50      305.2
no    c2    no     113.90      287.2
o     c2    o      121.69      326.2
o     c2    s      127.68      268.0
oh    c2    oh     114.33      318.2
os    c2    os     115.80      310.7
p2    c2    p2     129.80      421.2
p3    c2    p3     115.54      406.6
p5    c2    p5     121.85      399.0
s     c2    s      121.67      261.7
s4    c2    s4     120.32      259.2
s4    c2    s6     119.95      259.6
s6    c2    s6     119.97      259.6
sh    c2    sh     110.48      268.4
sh    c2    ss     117.82      262.5
ss    c2    ss     120.24      262.9
br    c3    br     111.75      278.9
br    c3    c1     111.80      262.9
br    c3    c3     109.25      263.8
br    c3    h1     103.04      180.5
br    c3    hc     106.50      177.5
c     c3    c      112.95      266.7
c     c3    c2     109.73      270.5
c     c3    c3     110.53      267.1
c     c3    ca     111.23      268.4
c     c3    h1     107.66      199.3
c     c3    hc     109.68      197.6
c     c3    hx     108.64      198.5
c     c3    n      111.56      279.3
c     c3    n3     113.91      275.5
c     c3    n4     111.54      275.5
c     c3    na     105.72      287.2
c     c3    oh     109.46      286.4
c     c3    os     109.82      284.7
c     c3    ss     111.58      258.3
c1    c3    c1     109.00      278.4
c1    c3    c3     111.59      268.8
c1    c3    cl     110.63      244.9
c1    c3    h1     105.97      205.6
c1    c3    hc     109.75      202.2
c1    c3    os     112.83      285.1
c2    c3    c2     109.71      270.5
c2    c3    c3     110.96      266.7
c2    c3    f      111.30      278.0
c2    c3    h1     110.46      196.8
c2    c3    hc     110.49      196.8
c2    c3    n3     111.47      278.4
c2    c3    oh     109.72      286.0
c2    c3    os     108.88      286.0
c2    c3    ss     104.97      266.3
c3    c3    c3     110.63      264.6
c3    c3    ca     114.61      261.7
c3    c3    cc     108.10      270.9
c3    c3    cd     108.10      270.9
c3    c3    cl     110.33      242.0
c3    c3    cx     104.10      274.7
c3    c3    cy     109.62      266.3
c3    c3    f      109.41      277.2
c3    c3    h1     110.07      194.3
c3    c3    h2     111.59      192.6
c3    c3    hc     110.05      194.3
c3    c3    hx     111.74      192.6
c3    c3    i      110.96      244.9
c3    c3    n      112.13      275.9
c3    c3    n2     109.16      278.0
c3    c3    n3     110.38      277.2
c3    c3    n4     108.93      276.3
c3    c3    na     112.59      275.5
c3    c3    nh     109.78      278.9
c3    c3    oh     109.43      283.5
c3    c3    os     108.42      283.9
c3    c3    p5     114.24      322.4
c3    c3    s6     111.90      261.3
c3    c3    sh     111.09      257.5
c3    c3    ss     112.69      255.8
ca    c3    ca     112.47      266.3
ca    c3    cc     108.08      273.0
ca    c3    cd     108.08      273.0
ca    c3    h1     110.95      196.0
ca    c3    hc     110.15      196.8
ca    c3    n2     112.10      276.3
ca    c3    nc     106.51      285.6
ca    c3    nd     106.51      285.6
ca    c3    oh     112.97      281.4
ca    c3    os     110.51      283.5
cc    c3    cc     107.99      274.2
cd    c3    cd     107.99      274.2
cc    c3    cd     102.35      281.8
cc    c3    h1     111.62      196.8
cd    c3    h1     111.62      196.8
cc    c3    hc     110.86      197.6
cd    c3    hc     110.86      197.6
cc    c3    nc     107.04      286.4
cd    c3    nd     107.04      286.4
cc    c3    os     111.28      283.9
cd    c3    os     111.28      283.9
cd    c3    sh     114.02      255.8
cc    c3    sh     114.02      255.8
ce    c3    hc     110.98      196.8
cf    c3    hc     110.98      196.8
cl    c3    cl     111.03      226.9
cl    c3    f      109.60      247.0
cl    c3    h1     105.93      170.4
cl    c3    hc     107.65      168.7
cx    c3    hc     111.35      195.5
cy    c3    hc     110.17      194.7
f     c3    f      107.16      298.5
f     c3    h1     107.85      216.0
f     c3    h2     108.41      215.2
f     c3    hc     108.92      214.8
f     c3    n2     110.40      289.7
h1    c3    h1     109.55      164.1
h1    c3    n      109.32      208.5
h1    c3    n2     109.61      206.4
h1    c3    n3     109.92      206.8
h1    c3    na     109.45      208.9
h1    c3    nc     108.57      209.8
h1    c3    nd     108.57      209.8
h1    c3    nh     109.96      208.1
h1    c3    no     107.56      201.4
h1    c3    o      117.19      217.7
h1    c3    oh     109.88      213.5
h1    c3    os     108.82      212.7
h1    c3    s      112.60      172.5
h1    c3    s4     108.66      179.6
h1    c3    s6     108.11      183.8
h1    c3    sh     109.21      177.5
h1    c3    ss     109.34      177.5
h1    c3    sx     108.69      179.2
h1    c3    sy     108.09      183.0
h2    c3    h2     109.19      163.3
h2    c3    i      104.99      162.0
h2    c3    n      108.31      209.3
h2    c3    n2     110.22      205.6
h2    c3    n3     109.91      206.4
h2    c3    na     107.66      210.6
h2    c3    nc     109.47      208.5
h2    c3    nd     109.47      208.5
h2    c3    nh     110.80      207.3
h2    c3    no     108.69      200.1
h2    c3    o      108.97      225.3
h2    c3    oh     108.30      214.8
h2    c3    os     108.58      212.7
h2    c3    s      106.75      177.1
h2    c3    s4     108.58      179.6
h2    c3    s6     108.42      183.4
h2    c3    sh     107.87      178.8
h2    c3    ss     109.75      177.1
h3    c3    n3     106.77      209.8
h3    c3    nc     109.37      208.9
h3    c3    nd     109.37      208.9
h3    c3    nh     108.93      209.3
hc    c3    hc     108.35      165.0
hc    c3    i      104.99      161.6
hc    c3    n      109.50      208.5
hc    c3    n2     109.50      206.4
hc    c3    n3     109.80      206.8
hc    c3    n4     107.90      205.2
hc    c3    na     109.50      208.9
hc    c3    nh     111.54      206.8
hc    c3    no     107.20      201.8
hc    c3    oh     109.50      214.0
hc    c3    os     108.70      213.1
hc    c3    p2     110.18      219.4
hc    c3    p3     110.14      220.7
hc    c3    p4     109.59      222.7
hc    c3    p5     109.64      225.3
hc    c3    px     109.74      224.0
hc    c3    py     109.54      225.7
hc    c3    s4     107.50      180.5
hc    c3    s6     108.20      183.4
hc    c3    sh     107.87      178.8
hc    c3    ss     108.76      177.9
hx    c3    hx     110.74      163.3
hx    c3    n4     107.91      205.2
i     c3    i      113.12      259.6
n     c3    n      113.81      288.1
n2    c3    n2     107.70      292.7
n2    c3    os     108.03      297.7
n3    c3    n3     110.48      290.2
n3    c3    nc     113.29      288.1
n3    c3    nd     113.29      288.1
n3    c3    nh     105.80      297.7
n4    c3    n4     113.32      280.9
na    c3    na     113.49      289.3
na    c3    os     109.19      298.1
nc    c3    nc     110.61      293.1
nd    c3    nd     110.61      293.1
nc    c3    nh     112.43      290.2
nd    c3    nh     112.43      290.2
nc    c3    os     115.41      290.2
nd    c3    os     115.41      290.2
nh    c3    nh     105.87      299.0
no    c3    no     108.76      280.5
o     c3    o      122.30      307.3
oh    c3    oh     111.08      301.9
oh    c3    os     113.27      297.7
oh    c3    sh     115.46      265.0
os    c3    os     110.24      300.2
os    c3    ss     109.20      272.2
p2    c3    p2     110.48      411.2
p3    c3    p3     110.16      414.1
p5    c3    p5     116.24      409.9
s     c3    s      123.35      244.1
s4    c3    s4     112.29      261.3
s4    c3    s6     113.52      262.1
s6    c3    s6     111.75      266.7
sh    c3    sh     116.26      254.6
sh    c3    ss     110.73      260.9
ss    c3    ss     109.02      262.9
br    ca    br     117.60      281.8
br    ca    ca     118.13      265.9
c     ca    c      120.00      262.5
c     ca    c3     118.06      262.1
c     ca    ca     120.14      270.5
c     ca    ha     115.90      194.7
c     ca    hc     120.00       46.9
c     ca    nc     130.80      269.6
c     ca    nd     130.80      269.6
c1    ca    c1     120.00      270.9
c1    ca    ca     120.00      275.9
c2    ca    c2     120.00      263.4
c2    ca    ca     120.60      270.9
c3    ca    c2     120.00      260.4
c3    ca    c3     116.80      261.3
c3    ca    ca     120.63      267.1
c3    ca    cp     120.63      266.7
c3    ca    cq     120.63      266.7
ca    ca    ca     119.97      281.4
ca    ca    cc     120.10      276.3
ca    ca    cd     120.10      276.3
ca    ca    ce     120.66      271.7
ca    ca    cf     120.66      271.7
ca    ca    cg     120.05      275.9
ca    ca    ch     120.05      275.9
ca    ca    cl     119.90      244.5
ca    ca    cp     119.07      281.4
ca    ca    cq     119.07      281.4
ca    ca    cx     119.68      271.3
ca    ca    f      118.74      283.0
ca    ca    h4     121.09      201.8
ca    ca    ha     120.01      203.1
ca    ca    i      118.47      245.4
ca    ca    n      119.89      284.7
ca    ca    n2     119.57      279.7
ca    ca    n3     121.19       77.5
ca    ca    n4     118.41      281.8
ca    ca    na     118.34      293.9
ca    ca    nb     122.63      289.7
ca    ca    nc     119.72      293.5
ca    ca    nd     119.72      293.5
ca    ca    ne     119.88      283.5
ca    ca    nf     119.88      283.5
ca    ca    nh     120.13      290.2
ca    ca    no     119.54      280.1
ca    ca    o      123.43      296.9
ca    ca    oh     119.94      292.3
ca    ca    os     119.20      292.3
ca    ca    p2     114.36      326.2
ca    ca    p3     120.73      319.5
ca    ca    p4     120.30      322.8
ca    ca    p5     119.98      324.9
ca    ca    pe     120.45      319.5
ca    ca    pf     120.45      319.5
ca    ca    px     120.53      319.9
ca    ca    py     119.98      324.1
ca    ca    s      122.55      260.4
ca    ca    s4     119.15      258.3
ca    ca    s6     119.11      261.7
ca    ca    sh     120.13      257.5
ca    ca    ss     119.93      259.6
ca    ca    sx     119.18      256.2
ca    ca    sy     119.89      257.9
cd    ca    nb     126.21      280.1
cc    ca    nb     126.21      280.1
cl    ca    cl     118.72      226.9
cp    ca    ha     121.08      201.0
cq    ca    ha     121.08      201.0
cp    ca    sy     111.18      267.5
cq    ca    sy     111.18      267.5
f     ca    f      117.50      285.1
h4    ca    n      116.02      207.3
h4    ca    na     114.65      217.3
h4    ca    nb     115.94      216.9
h4    ca    nc     118.36      215.6
h4    ca    nd     118.36      215.6
h4    ca    os     111.15      219.0
h4    ca    ss     116.19      177.5
h5    ca    nb     116.35      216.9
h5    ca    nc     122.11      212.3
h5    ca    nd     122.11      212.3
ha    ca    n2     116.00      201.4
ha    ca    p2     122.56      209.8
i     ca    i      119.28      260.9
n     ca    nc     123.86      291.8
n     ca    nd     123.86      291.8
n     ca    nh     116.16      298.5
n2    ca    n2     120.00      278.4
n2    ca    na     119.60      289.7
n4    ca    n4     116.82      283.5
na    ca    na     113.32      311.9
na    ca    nb     128.56      293.9
nb    ca    nb     125.84      298.1
nb    ca    nd     126.50      297.7
nb    ca    nc     126.50      297.7
nb    ca    nh     118.96      304.0
nc    ca    nc     128.74      296.0
nd    ca    nd     128.74      296.0
nc    ca    nh     118.86      304.8
nd    ca    nh     118.86      304.8
nh    ca    nh     120.98      299.0
no    ca    no     117.14      282.2
o     ca    o      126.82      316.1
oh    ca    oh     120.00      304.0
os    ca    os     113.73      309.8
p2    ca    p2     121.20      395.7
p3    ca    p3     121.46      398.6
p5    ca    p5     120.00      407.4
s     ca    s      125.14      257.1
s4    ca    s4     105.81      272.2
s6    ca    s6     105.81      276.3
sh    ca    sh     120.24      255.4
ss    ca    ss     115.15      263.4
c     cc    c2     121.76      273.8
c     cd    c2     121.76      273.8
c     cc    c3     112.75      271.7
c     cd    c3     112.75      271.7
c     cc    ca     122.95      266.3
c     cd    ca     122.95      266.3
c     cc    cc     122.69      266.7
c     cd    cd     122.69      266.7
c     cc    cd     119.92      275.1
c     cd    cc     119.92      275.1
c     cc    cl     121.79      242.0
c     cd    cl     121.79      242.0
c     cc    ha     117.02      196.8
c     cd    ha     117.02      196.8
c     cc    n2     120.89      286.4
c     cd    n2     120.89      286.4
c     cc    nd     112.91      293.5
c     cd    nc     112.91      293.5
c     cc    oh     118.74      286.8
c     cd    oh     118.74      286.8
c2    cc    c3     126.11      265.0
c2    cd    c3     126.11      265.0
c2    cc    ca     128.22      269.6
c2    cd    ca     128.22      269.6
c2    cc    cc     125.41      273.4
c2    cd    cd     125.41      273.4
c2    cc    cd     117.02      289.3
c2    cd    cc     117.02      289.3
c2    cc    ha     122.72      203.9
c2    cd    ha     122.72      203.9
c2    cc    n      126.90      283.5
c2    cd    n      126.90      283.5
c2    cc    os     119.31      295.2
c2    cd    os     119.31      295.2
c3    cc    ca     117.81      268.4
c3    cd    ca     117.81      268.4
c3    cc    cc     115.97      270.9
c3    cd    cd     115.97      270.9
c3    cc    cd     119.45      271.3
c3    cd    cc     119.45      271.3
c3    cc    cf     117.84      273.8
c3    cd    ce     117.84      273.8
c3    cc    ha     121.52      188.8
c3    cd    ha     121.52      188.8
c3    cc    n2     131.55      270.1
c3    cd    n2     131.55      270.1
c3    cc    na     122.80      274.2
c3    cd    na     122.80      274.2
c3    cc    nc     121.44      275.5
c3    cd    nd     121.44      275.5
c3    cc    nd     121.96      278.0
c3    cd    nc     121.96      278.0
ca    cc    cc     111.04      283.5
ca    cd    cd     111.04      283.5
ca    cc    cd     113.51      285.6
ca    cd    cc     113.51      285.6
ca    cc    h4     128.66      190.9
ca    cd    h4     128.66      190.9
ca    cc    ha     124.04      194.3
ca    cd    ha     124.04      194.3
ca    cc    n      104.87      303.6
ca    cd    n      104.87      303.6
ca    cc    nd     115.05      293.9
ca    cd    nc     115.05      293.9
ca    cc    os     116.24      291.0
ca    cd    os     116.24      291.0
ca    cc    ss     111.09      271.7
ca    cd    ss     111.09      271.7
cc    cc    cc     110.70      284.3
cd    cd    cd     110.70      284.3
cc    cc    cd     114.19      285.6
cc    cd    cd     114.19      285.6
cc    cc    cf     123.92      274.7
cd    cd    ce     123.92      274.7
cc    cc    h4     129.47      190.9
cd    cd    h4     129.47      190.9
cc    cc    ha     123.74      195.1
cd    cd    ha     123.74      195.1
cc    cc    n      119.89      284.3
cd    cd    n      119.89      284.3
cc    cc    n2     121.15      290.2
cd    cd    n2     121.15      290.2
cc    cc    na     106.80      302.3
cd    cd    na     106.80      302.3
cc    cc    nc     113.42      293.1
cd    cd    nd     113.42      293.1
cc    cc    nd     112.56      297.7
cd    cd    nc     112.56      297.7
cc    cc    os     120.43      286.4
cd    cd    os     120.43      286.4
cc    cc    ss     115.02      267.1
cd    cd    ss     115.02      267.1
cd    cc    cd     115.51      290.2
cc    cd    cc     115.51      290.2
cd    cc    h4     129.11      197.6
cc    cd    h4     129.11      197.6
cd    cc    ha     122.89      202.7
cc    cd    ha     122.89      202.7
cd    cc    n      115.52      296.0
cc    cd    n      115.52      296.0
cd    cc    na     109.42      305.2
cc    cd    na     109.42      305.2
cd    cc    nc     114.98      297.3
cc    cd    nd     114.98      297.3
cd    cc    nh     125.04      286.4
cc    cd    nh     125.04      286.4
cd    cc    oh     126.44      288.1
cc    cd    oh     126.44      288.1
cd    cc    os     120.30      293.1
cc    cd    os     120.30      293.1
cd    cc    ss     118.17      266.3
cc    cd    ss     118.17      266.3
cl    cc    nd     125.30      250.4
cl    cd    nc     125.30      250.4
h4    cc    n      117.62      211.0
h4    cd    n      117.62      211.0
h4    cc    na     119.66      210.2
h4    cd    na     119.66      210.2
h4    cc    nc     120.03      209.3
h4    cd    nd     120.03      209.3
h4    cc    nd     119.11      215.2
h4    cd    nc     119.11      215.2
h4    cc    os     111.89      219.0
h4    cd    os     111.89      219.0
h4    cc    ss     117.75      180.0
h4    cd    ss     117.75      180.0
h5    cc    na     122.10      208.5
h5    cd    na     122.10      208.5
h5    cc    nc     123.70      206.4
h5    cd    nd     123.70      206.4
h5    cc    nd     125.38      209.8
h5    cd    nc     125.38      209.8
h5    cc    os     116.33      214.8
h5    cd    os     116.33      214.8
h5    cc    ss     122.00      176.7
h5    cd    ss     122.00      176.7
ha    cc    na     121.50      208.5
ha    cd    na     121.50      208.5
ha    cc    nc     116.54      212.3
ha    cd    nd     116.54      212.3
ha    cc    nd     118.88      215.2
ha    cd    nc     118.88      215.2
ha    cc    os     110.86      219.8
ha    cd    os     110.86      219.8
ha    cc    ss     121.64      177.1
ha    cd    ss     121.64      177.1
n     cc    c      116.06      285.6
c     cd    n      116.06      285.6
n     cc    nh     117.01      302.3
n     cd    nh     117.01      302.3
na    cc    nc     125.32      291.8
na    cd    nd     125.32      291.8
na    cc    nd     112.02      313.2
na    cd    nc     112.02      313.2
nc    cc    nd     118.69      303.6
nc    cd    nd     118.69      303.6
nc    cc    ss     119.86      270.5
nd    cd    ss     119.86      270.5
nd    cc    nh     120.11      303.1
nc    cd    nh     120.11      303.1
nd    cc    os     119.14      305.7
nc    cd    os     119.14      305.7
nd    cc    ss     114.51      278.4
nc    cd    ss     114.51      278.4
nh    cc    nh     115.96      305.2
nh    cd    nh     115.96      305.2
os    cc    ss     132.01      259.6
os    cd    ss     132.01      259.6
ss    cc    ss     122.30      260.4
ss    cd    ss     122.30      260.4
c     cd    nd     130.80      269.2
c     cc    nc     130.80      269.2
c3    cd    os     115.89      283.9
c3    cc    os     115.89      283.9
cd    cd    nh     118.98      287.2
cc    cc    nh     118.98      287.2
cd    cd    pc     115.36      338.3
cc    cc    pd     115.36      338.3
ha    cd    pc     121.76      224.4
ha    cc    pd     121.76      224.4
n     cd    nc     123.86      296.9
n     cc    nd     123.86      296.9
nd    cd    nh     111.94      309.4
nc    cc    nh     111.94      309.4
c     ce    c      118.85      265.9
c     cf    c      118.85      265.9
c     ce    c2     120.42      275.5
c     cf    c2     120.42      275.5
c     ce    c3     118.00      264.2
c     cf    c3     118.00      264.2
c     ce    cf     126.41      269.2
c     cf    ce     126.41      269.2
c     ce    ha     117.26      195.1
c     cf    ha     117.26      195.1
c     ce    nh     122.76      279.3
c     cf    nh     122.76      279.3
c2    ce    c3     122.89      269.2
c2    cf    c3     122.89      269.2
c2    ce    ca     123.08      273.0
c2    cf    ca     123.08      273.0
c2    ce    ce     123.08      275.1
c2    cf    cf     123.08      275.1
c2    ce    cg     122.22      278.4
c2    cf    ch     122.22      278.4
c2    ce    ha     121.10      207.7
c2    cf    ha     121.10      207.7
c2    ce    n2     128.70      294.3
c2    cf    n2     128.70      294.3
c2    ce    ne     118.32      291.8
c2    cf    nf     118.32      291.8
c2    ce    p2     118.24      326.2
c2    cf    p2     118.24      326.2
c2    ce    pe     118.76      324.9
c2    cf    pf     118.76      324.9
c2    ce    px     119.72      323.2
c2    cf    px     119.72      323.2
c2    ce    py     122.13      324.1
c2    cf    py     122.13      324.1
c2    ce    sx     119.87      257.9
c2    cf    sx     119.87      257.9
c2    ce    sy     120.35      259.6
c2    cf    sy     120.35      259.6
c3    ce    ca     117.62      264.6
c3    cf    ca     117.62      264.6
c3    ce    ce     118.71      265.0
c3    cf    cf     118.71      265.0
c3    ce    n2     116.94      287.2
c3    cf    n2     116.94      287.2
ca    ce    ca     117.93      267.1
ca    cf    ca     117.93      267.1
ca    ce    ha     116.87      195.5
ca    cf    ha     116.87      195.5
ca    ce    n2     120.72      286.8
ca    cf    n2     120.72      286.8
ce    ce    ce     118.74      270.1
cf    cf    cf     118.74      270.1
ce    ce    ha     115.90      198.9
cf    cf    ha     115.90      198.9
ce    ce    n2     123.00      286.8
cf    cf    n2     123.00      286.8
cf    ce    ha     116.11      211.9
ce    cf    ha     116.11      211.9
cg    ce    cg     116.75      276.3
ch    cf    ch     116.75      276.3
cg    ce    ha     117.00      200.1
ch    cf    ha     117.00      200.1
cg    ce    n1     119.50      290.2
ch    cf    n1     119.50      290.2
ha    ce    n2     119.51      221.5
ha    cf    n2     119.51      221.5
ha    ce    ne     118.59      206.0
ha    cf    nf     118.59      206.0
ha    ce    nh     114.99      218.1
ha    cf    nh     114.99      218.1
ha    ce    p2     120.11      215.2
ha    cf    p2     120.11      215.2
ha    ce    pe     119.33      215.2
ha    cf    pf     119.33      215.2
ha    ce    px     117.90      216.5
ha    cf    px     117.90      216.5
ha    ce    py     118.72      219.0
ha    cf    py     118.72      219.0
ha    ce    sx     115.45      175.0
ha    cf    sx     115.45      175.0
ha    ce    sy     114.86      177.1
ha    cf    sy     114.86      177.1
ne    ce    ne     123.87      285.1
nf    cf    nf     123.87      285.1
pe    ce    pe     129.79      386.9
pf    cf    pf     129.79      386.9
py    ce    py     108.06      429.6
py    cf    py     108.06      429.6
sx    ce    sx     120.32      253.7
sx    cf    sx     120.32      253.7
sy    ce    sy     119.97      256.2
sy    cf    sy     119.97      256.2
c     cf    cc     126.07      267.5
c     ce    cd     126.07      267.5
cc    cf    ha     119.16      206.4
cd    ce    ha     119.16      206.4
ce    cf    cf     130.92      267.1
ce    ce    cf     130.92      267.1
cf    cf    n1     127.15      278.9
ce    ce    n1     127.15      278.9
ha    cf    n1     115.96      219.8
ha    ce    n1     115.96      219.8
c     cg    c1     179.14      235.3
c     ch    c1     179.14      235.3
c1    cg    ca     180.00      236.1
c1    ch    ca     180.00      236.1
c1    cg    ce     178.32      238.2
c1    ch    cf     178.32      238.2
c1    cg    cg     180.00      243.3
c1    ch    ch     180.00      243.3
c1    cg    ne     170.02      258.3
c1    ch    nf     170.02      258.3
c1    cg    pe     173.29      300.6
c1    ch    pf     173.29      300.6
ca    cg    n1     180.00      246.2
ca    ch    n1     180.00      246.2
ce    cg    n1     179.58      247.5
cf    ch    n1     179.58      247.5
n1    cg    ne     176.17      265.5
n1    ch    nf     176.17      265.5
f     cl    f       87.50        0.0
ca    cp    ca     118.75      280.9
ca    cp    cp     127.01      262.1
ca    cp    nb     122.97      287.6
cp    cp    cp      90.00      302.3
cp    cp    nb     116.43      284.3
ca    cq    ca     118.75      280.9
ca    cq    cq     127.01      262.1
ca    cq    nb     122.97      287.6
cq    cq    cq      90.00      302.3
cq    cq    nb     116.43      284.3
c     cu    cu      62.60      397.8
cu    cu    cx      50.80      422.9
cu    cu    ha     147.73      193.0
cv    cv    cy      94.17      306.9
cv    cv    ha     133.70      198.0
cx    cv    cx      63.90      354.6
cy    cv    ha     132.14      179.6
c     cx    cx      88.75      304.0
c     cx    hc     118.50      192.6
c2    cx    hc     124.20      186.3
c3    cx    c3     120.00      257.5
c3    cx    cx     120.67      258.3
ca    cx    oh     112.93      290.2
ca    cx    os     118.12      278.4
cl    cx    cl     114.20      227.8
cl    cx    cx     118.70      238.2
cl    cx    h1     111.43      169.2
cl    cx    hc     115.80      165.8
cu    cx    cu      54.60      383.1
cx    cx    cx      63.75      357.2
cx    cx    cy     100.53      282.6
cx    cx    f      117.25      270.9
cx    cx    h1     119.66      190.5
cx    cx    hc     117.92      191.8
cx    cx    n3     116.30      273.4
cx    cx    os      59.41      390.6
cy    cx    hc     125.43      184.2
f     cx    f      106.90      295.6
f     cx    h1     111.68      210.6
f     cx    hc     112.30      210.2
h1    cx    h1     115.45      160.8
h1    cx    os     115.17      209.3
h2    cx    h2     119.43      158.7
h2    cx    n2     117.18      199.3
hc    cx    hc     114.47      161.6
hc    cx    os     114.10      210.6
n     cx    oh     119.75      289.7
n     cx    os      65.98      383.5
n2    cx    n2      50.16      427.5
oh    cx    oh     107.85      321.1
oh    cx    os     118.12      299.8
os    cx    os      66.95      390.6
c     cy    cy      85.95      299.0
c     cy    hc     113.85      191.3
c     cy    os      88.50      312.8
c2    cy    cy     100.40      276.8
c3    cy    cy     114.15      259.6
c3    cy    h1     109.66      195.1
c3    cy    hc     111.55      193.4
c3    cy    n3     112.92      273.4
cl    cy    cy     112.00      241.2
cl    cy    h1     106.59      171.7
cl    cy    hc     114.00      165.8
cv    cy    cy      85.83      300.6
cv    cy    hc     115.88      191.8
cx    cy    cy     101.23      276.8
cx    cy    hc     118.30      189.7
cy    cy    cy      87.61      293.9
cy    cy    h1     114.84      188.0
cy    cy    hc     115.14      187.6
cy    cy    n      112.13      271.7
cy    cy    n3      87.58      307.7
cy    cy    oh     114.19      276.3
cy    cy    os      91.10      305.2
h1    cy    h1     109.72      163.3
h1    cy    n3     113.36      201.8
h1    cy    oh     111.49      213.1
h1    cy    os     110.94      208.1
hc    cy    hc     109.04      164.1
ca    i     cl      90.21        0.0
ca    i     o       97.08        0.0
cl    i     cl     179.58        0.0
br    n     br     116.20      278.9
br    n     c      120.77      259.2
br    n     ca     118.19      260.0
br    n     cd     118.19      260.9
br    n     cc     118.19      260.9
c     n     c      119.63      282.2
c     n     c1     117.04      286.8
c     n     c2     122.15      272.6
c     n     c3     121.35      267.5
c     n     ca     123.71      269.2
c     n     cc     124.19      273.0
c     n     cd     124.19      273.0
c     n     cl     115.32      243.7
c     n     cx     112.77      275.9
c     n     f      108.63      286.0
c     n     hn     118.46      206.0
c     n     i      120.38      235.7
c     n     n      118.42      285.6
c     n     n2     120.59      285.1
c     n     n3     120.43      280.9
c     n     n4     112.32      288.1
c     n     na     119.20      285.6
c     n     nc     120.31      287.2
c     n     nd     120.31      287.2
c     n     nh     117.06      284.7
c     n     no     118.16      278.4
c     n     o      118.90      299.8
c     n     oh     113.39      291.0
c     n     os     113.14      289.3
c     n     p2     124.56      320.3
c     n     p3     122.54      317.4
c     n     p4     123.44      321.6
c     n     p5     121.27      327.8
c     n     pc     122.23      322.4
c     n     pd     122.23      322.4
c     n     s      126.55      247.0
c     n     s4     120.41      251.6
c     n     s6     119.57      258.3
c     n     sh     119.54      259.2
c     n     ss     120.37      259.6
c1    n     c1     102.69      307.7
c1    n     ca     118.88      275.9
c1    n     cd     118.88      280.5
c1    n     cc     118.88      280.5
c2    n     c2     116.75      273.0
c2    n     c3     123.87      260.0
c2    n     ca     116.54      271.7
c2    n     cd     116.54      275.9
c2    n     cc     116.54      275.9
c2    n     hn     117.86      198.5
c3    n     c3     112.62      268.0
c3    n     ca     121.15      261.3
c3    n     cc     121.17      265.0
c3    n     cd     121.17      265.0
c3    n     hn     116.78      192.6
ca    n     ca     116.80      270.1
ca    n     cd     118.42      272.2
ca    n     cc     118.42      272.2
ca    n     cl     117.72      238.2
ca    n     f      114.92      270.5
ca    n     hn     114.59      199.3
ca    n     i      119.30      237.0
ca    n     n2     118.25      279.7
ca    n     n4     122.98      268.4
ca    n     na     117.57      279.7
ca    n     nc     113.03      288.1
ca    n     nd     113.03      288.1
ca    n     nh     116.45      278.0
ca    n     p2     112.32      333.3
ca    n     p3     125.11      310.7
ca    n     s4     118.40      251.2
ca    n     s6     117.32      257.9
ca    n     ss     116.60      260.4
cc    n     cc     108.92      288.1
cd    n     cd     108.92      288.1
cc    n     hn     121.52      198.9
cd    n     hn     121.52      198.9
cc    n     nc     113.03      292.7
cd    n     nd     113.03      292.7
cd    n     cl     117.72      239.9
cc    n     cl     117.72      239.9
cd    n     f      114.92      274.7
cc    n     f      114.92      274.7
cd    n     i      119.30      237.0
cc    n     i      119.30      237.0
cd    n     n      121.37      278.4
cc    n     n      121.37      278.4
cd    n     n2     110.87      293.5
cc    n     n2     110.87      293.5
cd    n     na     117.57      284.3
cc    n     na     117.57      284.3
cd    n     nh     117.52      280.9
cc    n     nh     117.52      280.9
cd    n     no     115.92      278.0
cc    n     no     115.92      278.0
cd    n     o      120.54      293.5
cc    n     o      120.54      293.5
cd    n     oh     118.15      281.8
cc    n     oh     118.15      281.8
cd    n     os     115.56      283.0
cc    n     os     115.56      283.0
cd    n     p2     112.32      335.8
cc    n     p2     112.32      335.8
cd    n     p3     125.11      312.8
cc    n     p3     125.11      312.8
cd    n     p5     121.00      326.2
cc    n     p5     121.00      326.2
cd    n     s      118.29      254.6
cc    n     s      118.29      254.6
cd    n     s4     118.40      252.5
cc    n     s4     118.40      252.5
cd    n     s6     117.32      259.6
cc    n     s6     117.32      259.6
cd    n     sh     119.13      257.9
cc    n     sh     119.13      257.9
cd    n     ss     116.60      262.1
cc    n     ss     116.60      262.1
cl    n     cl     111.69      227.4
cx    n     os      54.04      400.3
f     n     f      102.98      284.3
hn    n     hn     117.85      166.2
hn    n     i      117.24      151.2
hn    n     n      113.12      209.8
hn    n     n2     118.33      207.7
hn    n     n3     114.33      206.4
hn    n     n4     112.68      204.7
hn    n     na     113.55      211.0
hn    n     nh     112.41      207.7
hn    n     no     110.11      203.9
hn    n     o      116.32      225.3
hn    n     oh     109.21      212.3
hn    n     os     108.90      209.8
hn    n     p2     118.05      219.8
hn    n     p3     119.63      213.1
hn    n     p4     115.71      221.9
hn    n     p5     116.26      224.4
hn    n     s      114.92      172.1
hn    n     s4     112.46      172.5
hn    n     s6     112.68      177.9
hn    n     sh     114.91      176.7
hn    n     ss     115.60      177.5
i     n     i      118.20      254.2
n     n     n      114.62      292.7
n2    n     n2     116.89      293.9
n3    n     n3     117.94      284.7
n4    n     n4     112.69      286.4
na    n     na     117.38      291.4
nc    n     nc     116.41      298.5
nd    n     nd     116.41      298.5
nc    n     p2     117.21      337.9
nd    n     p2     117.21      337.9
nc    n     pc     117.21      337.1
nd    n     pd     117.21      337.1
nh    n     nh     115.18      287.2
no    n     no     108.66      286.8
o     n     o      128.61      307.3
oh    n     oh     107.26      301.5
os    n     os     106.53      298.5
p2    n     p2     119.62      410.3
p3    n     p3     108.73      421.6
p4    n     p4     108.55      430.4
p5    n     p5      99.99      454.3
pc    n     pc     119.62      408.7
pd    n     pd     119.62      408.7
s     n     s      126.00      244.9
s4    n     s4     113.75      255.4
s6    n     s6     119.68      256.2
sh    n     sh     119.03      257.5
ss    n     ss     118.49      260.0
c2    n1    o      116.94      306.1
c2    n1    s      118.00      270.9
cf    n1    o      122.40      297.7
ce    n1    o      122.40      297.7
cf    n1    s      117.34      271.3
ce    n1    s      117.34      271.3
o     n1    p2     116.05      354.6
p2    n1    s      119.93      336.2
n1    n1    s      180.00      228.6
br    n2    br     106.60      267.5
br    n2    c2     112.40      247.5
br    n2    n2     110.42      255.8
br    n2    o      114.47      251.6
br    n2    p2     111.03      335.4
br    n2    s      115.78      261.3
c     n2    c      123.80      262.5
c     n2    c2     120.97      277.2
c     n2    ca     120.50      261.3
c1    n2    c1     121.10      311.5
c1    n2    c3     151.88      245.8
c1    n2    cl     118.80      232.0
c1    n2    hn     126.50      215.6
c1    n2    n2     113.40      321.6
c1    n2    o      113.59      331.6
c1    n2    p2     119.57      355.1
c1    n2    s      117.67      292.3
c2    n2    c2     118.18      296.4
c2    n2    c3     115.30      276.8
c2    n2    ca     119.94      272.2
c2    n2    cl     112.64      237.4
c2    n2    f      108.14      286.0
c2    n2    hn     110.33      220.2
c2    n2    i      114.74      217.3
c2    n2    n      117.24      294.8
c2    n2    n2     103.59      326.2
c2    n2    n3     118.14      298.5
c2    n2    n4     112.22      261.3
c2    n2    na     117.58      290.2
c2    n2    nh     117.61      296.0
c2    n2    no     111.54      268.8
c2    n2    o      116.94      316.1
c2    n2    oh     109.82      303.1
c2    n2    os     110.01      301.5
c2    n2    p2     116.00      355.9
c2    n2    p3     119.30      324.5
c2    n2    p4     118.77      332.0
c2    n2    s      118.00      287.6
c2    n2    s4     112.29      285.1
c2    n2    s6     116.24      290.6
c2    n2    sh     115.48      264.2
c2    n2    ss     118.04      272.2
c3    n2    c3     110.70      267.1
c3    n2    ca     123.20      253.7
c3    n2    hn     118.40      189.3
c3    n2    n1     115.38      288.5
c3    n2    n2     111.18      290.2
c3    n2    nh     109.99      285.1
c3    n2    o      112.40      294.3
c3    n2    p2     114.21      343.8
c3    n2    s      116.72      275.1
c3    n2    s6     113.84      279.3
ca    n2    ca     112.20      266.3
ca    n2    hn     120.00      188.8
ca    n2    n2     113.53      288.1
ca    n2    o      116.00      290.6
ca    n2    p2     118.11      338.7
ca    n2    s      120.11      271.7
cc    n2    hn     109.65      219.8
cd    n2    hn     109.65      219.8
cd    n2    cl     115.79      234.1
cc    n2    cl     115.79      234.1
ce    n2    hn     106.50      225.7
cf    n2    hn     106.50      225.7
ce    n2    nh     119.08      295.2
cf    n2    nh     119.08      295.2
ce    n2    o      112.16      324.1
cf    n2    o      112.16      324.1
ce    n2    oh     109.87      304.0
cf    n2    oh     109.87      304.0
ce    n2    s      116.28      290.2
cf    n2    s      116.28      290.2
cl    n2    n1     108.70      248.3
cl    n2    n2     110.47      245.8
cl    n2    o      114.03      243.7
cl    n2    p2     112.98      309.8
cl    n2    s      115.77      244.9
cx    n2    n2      64.92      378.9
f     n2    n2     114.60      286.0
f     n2    o      110.10      298.1
f     n2    p2     107.10      353.0
f     n2    s      110.73      280.9
hn    n2    hn     120.00      161.6
hn    n2    n1     114.10      231.5
hn    n2    n2     105.01      233.6
hn    n2    ne     108.56      229.0
hn    n2    nf     108.56      229.0
hn    n2    o      107.37      241.2
hn    n2    p2     112.09      245.4
hn    n2    p4     111.33      228.2
hn    n2    p5     122.34      235.7
hn    n2    pe     111.41      256.7
hn    n2    pf     111.41      256.7
hn    n2    s      108.17      205.6
hn    n2    s2     115.80      202.2
hn    n2    s4     111.21      193.9
hn    n2    s6     112.59      202.7
i     n2    n2     111.79      224.8
i     n2    o      116.82      219.0
i     n2    p2     113.26      302.7
i     n2    s      116.85      235.7
n     n2    n2     110.42      312.8
n     n2    o      111.38      319.0
n     n2    p2     117.30      356.7
n     n2    s      115.74      291.4
n2    n2    n1     180.00      330.8
n2    n2    n2     109.49      327.4
n2    n2    n3     108.88      320.7
n2    n2    n4     106.45      275.5
n2    n2    na     112.23      306.1
n2    n2    nh     111.70      313.2
n2    n2    no     105.97      283.5
n2    n2    o      110.43      335.8
n2    n2    oh     111.51      309.8
n2    n2    os     108.38      312.8
n2    n2    p2     109.15      377.2
n2    n2    p3     113.05      342.1
n2    n2    p4     118.77      340.8
n2    n2    p5     110.46      376.0
n2    n2    s      115.91      298.1
n2    n2    s4     107.30      299.8
n2    n2    s6     111.25      305.7
n2    n2    sh     111.10      276.3
n2    n2    ss     112.14      286.8
n3    n2    n3     115.07      305.7
n3    n2    o      114.00      322.0
n3    n2    p2     115.34      363.0
n3    n2    s      117.13      293.1
n4    n2    n4     106.70      251.2
n4    n2    o      112.20      271.7
n4    n2    p2     113.07      332.9
n4    n2    s      118.50      261.3
na    n2    na     107.00      300.2
na    n2    o      113.09      311.9
na    n2    p2     119.16      351.3
na    n2    s      118.26      286.0
ne    n2    nh     111.38      312.8
nf    n2    nh     111.38      312.8
ne    n2    o      110.31      335.0
nf    n2    o      110.31      335.0
ne    n2    s      116.22      297.3
nf    n2    s      116.22      297.3
nh    n2    nh     121.20      291.8
nh    n2    o      112.96      319.0
nh    n2    p2     118.83      355.5
nh    n2    s      116.90      291.4
no    n2    no     103.70      262.9
no    n2    o      100.76      294.8
no    n2    p2     111.95      340.4
o     n2    o      115.37      339.1
o     n2    oh     112.15      316.5
o     n2    os     110.35      317.0
o     n2    p2     116.08      371.4
o     n2    p3     113.43      345.0
o     n2    p4     110.61      356.7
o     n2    p5     109.11      383.9
o     n2    pe     134.56      356.7
o     n2    pf     134.56      356.7
o     n2    s      117.18      301.9
o     n2    s4     108.91      301.9
o     n2    s6     111.34      311.1
o     n2    sh     114.98      274.7
o     n2    ss     115.34      286.4
oh    n2    oh     101.70      313.2
oh    n2    p2     115.11      360.5
oh    n2    s      116.08      291.0
os    n2    os     110.29      298.5
os    n2    p2     110.20      367.2
os    n2    s      112.23      295.2
p2    n2    p2     116.80      448.4
p2    n2    p3     124.48      412.0
p2    n2    p4     128.37      411.6
p2    n2    p5     123.47      437.1
p2    n2    s      117.84      359.7
p2    n2    s4     112.10      361.3
p2    n2    s6     115.70      363.9
p2    n2    sh     118.45      336.6
p2    n2    ss     120.43      343.3
p3    n2    p3     120.40      402.0
p3    n2    s      120.86      335.4
p4    n2    s      131.84      325.7
p5    n2    p5     120.60      443.0
p5    n2    s      119.89      357.2
pe    n2    s      115.73      371.0
pf    n2    s      115.73      371.0
s     n2    s      120.88      286.8
s     n2    s4     113.00      289.7
s     n2    s6     119.61      288.9
s     n2    sh     122.05      266.3
s     n2    ss     118.19      278.9
s4    n2    s4     119.18      276.3
s4    n2    s6     119.18      282.6
s6    n2    s6     119.18      290.2
sh    n2    sh     123.93      251.2
sh    n2    ss     123.93      256.7
ss    n2    ss     123.93      263.4
br    n3    br     107.15      278.4
br    n3    c3     106.93      262.5
c     n3    c      127.17      264.2
c1    n3    c1     123.34      268.4
c1    n3    f      104.70      285.6
c1    n3    hn     118.31      199.7
c1    n3    o      116.63      293.1
c2    n3    c2     124.68      277.2
c2    n3    hn     119.38      205.6
c3    n3    c3     110.90      268.0
c3    n3    ca     116.39       70.8
c3    n3    cl     107.23      243.3
c3    n3    cy     120.16      256.2
c3    n3    f      103.13      279.7
c3    n3    hn     109.92      197.2
c3    n3    i      108.48      238.7
c3    n3    n      109.97      281.4
c3    n3    n2     118.75      277.2
c3    n3    n3     108.15      279.7
c3    n3    n4     109.65      281.4
c3    n3    nh     108.44      282.2
c3    n3    no     111.27      276.3
c3    n3    o      113.31      287.6
c3    n3    oh     106.62      288.5
c3    n3    os     105.73      285.6
c3    n3    p3     121.93      317.4
c3    n3    p5     119.35      329.5
c3    n3    s      110.02      257.5
c3    n3    s4     112.91      257.1
c3    n3    s6     115.81      267.5
c3    n3    sh     112.70      260.0
c3    n3    ss     116.01      257.9
cl    n3    cl     108.28      225.3
cl    n3    hn     104.39      167.1
cl    n3    n3     107.65      249.5
cy    n3    cy      89.57      295.2
cy    n3    hn     114.80      191.3
f     n3    f      102.22      283.5
f     n3    hn      99.80      212.7
hn    n3    hn     107.13      172.9
hn    n3    i      109.98      148.2
hn    n3    n      106.57      213.5
hn    n3    n2     115.94      215.2
hn    n3    n3     103.98      210.2
hn    n3    n4     106.40      213.1
hn    n3    na     107.89      210.6
hn    n3    nh     107.39      211.0
hn    n3    no     104.78      210.6
hn    n3    o      113.32      222.3
hn    n3    oh     101.11      222.3
hn    n3    os     100.92      216.5
hn    n3    p2     120.26      226.9
hn    n3    p3     116.89      221.5
hn    n3    p4     113.05      230.3
hn    n3    p5     113.68      234.5
hn    n3    s      109.47      173.8
hn    n3    s4     108.93      177.9
hn    n3    s6     112.52      190.1
hn    n3    sh     108.67      180.5
hn    n3    ss     109.85      181.7
i     n3    i      111.27      251.2
n     n3    n      110.55      294.3
n2    n3    n2     118.73      300.6
n2    n3    o      114.91      310.3
n3    n3    n3     105.71      291.4
n4    n3    n4     113.48      288.9
n4    n3    nh     107.14      296.9
na    n3    na     112.00      289.7
nh    n3    nh     107.15      296.4
no    n3    no     115.26      280.5
o     n3    o      126.14      301.0
o     n3    p2     117.02      353.0
o     n3    p4     116.65      349.2
o     n3    s      119.81      259.6
o     n3    s4     114.09      270.5
o     n3    s6     113.80      288.1
oh    n3    oh     107.18      304.8
os    n3    os     106.52      296.4
p2    n3    p2     130.13      408.2
p3    n3    p3     118.74      412.8
p4    n3    p4     116.35      425.0
p5    n3    p5     119.42      427.9
s     n3    s      131.36      236.6
s4    n3    s4     120.02      251.6
s4    n3    s6     120.95      259.6
s6    n3    s6     126.13      265.0
sh    n3    sh     118.63      256.2
sh    n3    ss     119.67      256.7
ss    n3    ss     119.57      257.9
br    n4    br     114.82      272.6
br    n4    hn     108.44      173.3
c     n4    c      108.61      257.5
c     n4    hn     110.86      187.2
c1    n4    c1     113.87      274.2
c1    n4    hn     110.19      203.5
c2    n4    c2     112.58      263.8
c2    n4    h4     112.46       47.3
c2    n4    hn     111.36      194.3
c3    n4    c3     110.64      262.9
c3    n4    ca     112.41      263.8
c3    n4    cl     108.04      242.4
c3    n4    hn     110.11      193.4
c3    n4    n3     108.72      279.3
c3    n4    n4     114.07      266.7
c3    n4    nh     111.73      271.3
c3    n4    no     109.08      273.0
c3    n4    o      111.66      281.8
c3    n4    oh     113.73      275.9
c3    n4    os     107.42      282.2
c3    n4    p2     112.52      301.0
c3    n4    p3     110.73      311.5
c3    n4    p5     113.22      314.4
c3    n4    s      113.55      247.9
c3    n4    s4     108.23      239.5
c3    n4    s6     111.56      241.6
c3    n4    sh     115.81      247.5
c3    n4    ss     113.68      250.0
ca    n4    ca     114.48      264.6
ca    n4    hn     108.52      198.9
cl    n4    cl     114.91      220.7
cl    n4    hn     108.87      165.4
f     n4    f      109.05      295.2
f     n4    hn     108.39      216.5
hn    n4    hn     108.11      169.6
hn    n4    i      108.72      152.4
hn    n4    n      109.08      207.7
hn    n4    n2     109.68      177.1
hn    n4    n3     110.40      208.9
hn    n4    n4     108.66      201.4
hn    n4    na     109.38      206.8
hn    n4    nh     109.92      202.7
hn    n4    no     104.38      206.0
hn    n4    o      109.26      218.1
hn    n4    oh     108.09      214.0
hn    n4    os     109.39      210.2
hn    n4    p2     110.50      199.7
hn    n4    p3     109.89      208.1
hn    n4    p4     111.33      199.7
hn    n4    p5     110.00      214.8
hn    n4    py     117.89      198.5
hn    n4    s      106.89      172.1
hn    n4    s4     110.10      155.3
hn    n4    s6     108.94      161.6
hn    n4    sh     108.56      172.9
hn    n4    ss     109.17      172.1
i     n4    i      118.49      247.0
n     n4    n      118.62      279.3
n2    n4    n2     108.64      248.7
n3    n4    n3     111.07      292.3
n4    n4    n4     115.49      273.0
na    n4    na     119.60      277.6
nh    n4    nh     109.38      283.9
o     n4    o      120.97      294.3
oh    n4    oh     108.19      302.3
os    n4    os     104.40      303.6
p2    n4    p2     113.91      375.2
p3    n4    p3     121.38      375.6
p5    n4    p5     107.02      410.7
py    n4    py      69.79      489.5
s     n4    s      124.55      237.4
s4    n4    s4     115.43      229.4
s6    n4    s6     109.51      242.4
sh    n4    sh     112.59      252.9
ss    n4    ss     109.20      256.7
br    na    br     123.00      253.7
br    na    c2     100.48      266.3
br    na    ca     124.81      239.1
br    na    cc     124.62      239.5
br    na    cd     124.62      239.5
br    na    nc     119.42      250.8
br    na    nd     119.42      250.8
br    na    os     104.99      267.5
br    na    p2     121.01      317.8
br    na    pc     120.26      319.9
br    na    pd     120.26      319.9
br    na    ss     112.28      261.7
c     na    c      126.40      270.9
c     na    c2     125.09      269.2
c     na    c3     117.60      270.9
c     na    ca     125.20      273.4
c     na    hn     118.00      204.3
c     na    n      124.66      277.6
c1    na    c1     117.20      281.4
c1    na    c2     125.20      269.2
c1    na    ca     120.57      278.4
c1    na    cc     121.35      275.5
c1    na    cd     121.35      275.5
c1    na    nc     120.24      286.0
c1    na    nd     120.24      286.0
c1    na    os     106.96      293.9
c1    na    p2     122.25      320.3
c1    na    pc     121.48      323.7
c1    na    pd     121.48      323.7
c1    na    ss     118.30      259.2
c2    na    c2     110.37      283.9
c2    na    c3     117.20      268.8
c2    na    ca     119.26      277.2
c2    na    cc     125.75      268.0
c2    na    cd     125.75      268.0
c2    na    cl     101.01      246.2
c2    na    f      103.11      287.2
c2    na    hn     119.28      199.3
c2    na    i      106.74      247.0
c2    na    n      124.70      274.7
c2    na    n2     125.00      272.2
c2    na    n3     124.80      270.5
c2    na    n4     121.32      273.0
c2    na    na     124.60      272.6
c2    na    nc     119.95      283.0
c2    na    nd     119.95      283.0
c2    na    nh     124.98      272.2
c2    na    no     124.20      269.2
c2    na    o      125.90      285.6
c2    na    oh     123.90      275.5
c2    na    os     110.33      286.8
c2    na    p2     122.14      319.0
c2    na    p3     126.10      312.4
c2    na    p4     125.00      341.7
c2    na    p5     125.10      319.9
c2    na    pc     121.56      322.4
c2    na    pd     121.56      322.4
c2    na    s      125.80      246.6
c2    na    s4     124.90      244.5
c2    na    s6     124.40      252.1
c2    na    sh     125.10      252.1
c2    na    ss     115.53      260.9
c3    na    c3     125.59      254.2
c3    na    ca     124.36      264.2
c3    na    cc     125.09      262.1
c3    na    cd     125.09      262.1
c3    na    n2     106.67      287.6
c3    na    nc     120.46      275.1
c3    na    nd     120.46      275.1
c3    na    os     104.39      288.5
c3    na    p2     123.12      314.0
c3    na    pc     122.11      317.8
c3    na    pd     122.11      317.8
c3    na    sh     110.28      265.5
c3    na    ss     110.87      263.4
ca    na    ca     119.80      280.9
ca    na    cc     113.15      286.8
ca    na    cd     113.15      286.8
ca    na    cl     124.79      222.7
ca    na    f      116.40      274.2
ca    na    hn     122.77      201.8
ca    na    i      121.62      231.1
ca    na    n      122.00      281.8
ca    na    n2     121.23      280.1
ca    na    n4     120.19      278.0
ca    na    na     123.76      277.6
ca    na    nc     117.85      290.2
ca    na    nd     117.85      290.2
ca    na    nh     118.59      283.5
ca    na    o      120.68      296.9
ca    na    oh     124.08      279.3
ca    na    os     109.46      291.8
ca    na    p2     125.85      316.1
ca    na    p3     124.38      316.1
ca    na    p4     124.97      345.0
ca    na    p5     123.30      324.5
ca    na    pc     122.13      323.7
ca    na    pd     122.13      323.7
ca    na    py     140.88      304.0
ca    na    s      125.64      248.3
ca    na    s4     117.23      253.7
ca    na    s6     120.69      257.9
ca    na    sh     125.44      253.3
ca    na    ss     116.60      261.3
cc    na    cc     109.90      288.5
cd    na    cd     109.90      288.5
cc    na    cd     128.01      267.5
cc    na    cl     124.61      222.3
cd    na    cl     124.61      222.3
cc    na    f      118.03      270.5
cd    na    f      118.03      270.5
cc    na    hn     124.66      197.6
cd    na    hn     124.66      197.6
cc    na    i      125.70      227.4
cd    na    i      125.70      227.4
cc    na    n      123.19      278.4
cd    na    n      123.19      278.4
cc    na    n2     122.96      276.3
cd    na    n2     122.96      276.3
cc    na    n4     120.31      275.9
cd    na    n4     120.31      275.9
cc    na    na     123.43      275.9
cd    na    na     123.43      275.9
cc    na    nc     113.02      293.9
cd    na    nd     113.02      293.9
cc    na    nh     122.25      277.2
cd    na    nh     122.25      277.2
cc    na    no     121.78      273.8
cd    na    no     121.78      273.8
cc    na    o      125.21      288.9
cd    na    o      125.21      288.9
cc    na    oh     122.38      279.3
cd    na    oh     122.38      279.3
cc    na    os     115.74      281.8
cd    na    os     115.74      281.8
cc    na    p2     125.86      315.3
cd    na    p2     125.86      315.3
cc    na    p3     125.25      314.0
cd    na    p3     125.25      314.0
cc    na    p4     127.73      339.6
cd    na    p4     127.73      339.6
cc    na    p5     124.70      321.6
cd    na    p5     124.70      321.6
cc    na    s      125.66      247.5
cd    na    s      125.66      247.5
cc    na    s4     121.03      248.7
cd    na    s4     121.03      248.7
cc    na    s6     122.19      255.4
cd    na    s6     122.19      255.4
cc    na    sh     123.96      254.2
cd    na    sh     123.96      254.2
cc    na    ss     119.18      257.9
cd    na    ss     119.18      257.9
cl    na    cl     122.80      203.9
cl    na    nc     119.36      233.2
cl    na    nd     119.36      233.2
cl    na    os     106.58      245.4
cl    na    p2     121.29      287.6
cl    na    pc     120.51      289.7
cl    na    pd     120.51      289.7
cl    na    ss     111.91      237.4
f     na    f      120.20      260.4
f     na    nc     118.05      278.9
f     na    nd     118.05      278.9
f     na    os     103.86      289.7
f     na    p2     119.95      316.1
f     na    pc     119.10      319.9
f     na    pd     119.10      319.9
f     na    ss     108.01      265.0
hn    na    hn     116.80      166.6
hn    na    nc     119.61      209.3
hn    na    nd     119.61      209.3
hn    na    os     101.41      215.2
hn    na    p2     122.52      213.5
hn    na    pc     121.48      216.9
hn    na    pd     121.48      216.9
hn    na    ss     113.95      176.7
i     na    i      124.20      244.1
i     na    nc     120.03      238.2
i     na    nd     120.03      238.2
i     na    os     109.91      250.8
i     na    p2     122.28      307.3
i     na    pc     121.40      309.0
i     na    pd     121.40      309.0
i     na    ss     118.40      247.0
n     na    n      123.80      283.9
n     na    nc     119.85      291.4
n     na    nd     119.85      291.4
n     na    os     104.71      302.7
n     na    p2     121.35      328.7
n     na    pc     120.64      332.0
n     na    pd     120.64      332.0
n     na    ss     116.10      267.1
n2    na    n2     116.71      287.2
n2    na    nc     119.96      288.5
n2    na    nd     119.96      288.5
n2    na    os     111.53      291.4
n2    na    p2     124.88      322.8
n2    na    pc     123.18      327.4
n2    na    pd     123.18      327.4
n2    na    ss     124.64      257.1
n3    na    n3     124.00      275.5
n4    na    n4     111.70      287.2
n4    na    nc     116.44      289.3
n4    na    nd     116.44      289.3
n4    na    os     102.97      299.8
n4    na    p2     123.56      322.4
n4    na    pc     121.98      327.0
n4    na    pd     121.98      327.0
na    na    na     123.60      279.7
na    na    nc     119.64      289.3
na    na    nd     119.64      289.3
na    na    os     109.47      293.9
na    na    p2     121.72      327.0
na    na    pc     120.91      330.4
na    na    pd     120.91      330.4
na    na    ss     116.50      265.9
nc    na    nc     117.08      298.1
nd    na    nd     117.08      298.1
nc    na    nh     120.55      288.1
nd    na    nh     120.55      288.1
nc    na    no     119.15      285.6
nd    na    no     119.15      285.6
nc    na    o      122.79      301.5
nd    na    o      122.79      301.5
nc    na    oh     119.22      291.8
nd    na    oh     119.22      291.8
nc    na    os     119.65      286.0
nd    na    os     119.65      286.0
nc    na    p2     119.99      331.6
nd    na    p2     119.99      331.6
nc    na    p3     120.07      329.5
nd    na    p3     120.07      329.5
nc    na    p4     119.77      360.9
nd    na    p4     119.77      360.9
nc    na    p5     118.95      338.3
nd    na    p5     118.95      338.3
nc    na    pc     118.66      336.2
nd    na    pd     118.66      336.2
nc    na    s      122.26      257.9
nd    na    s      122.26      257.9
nc    na    s4     119.20      257.5
nd    na    s4     119.20      257.5
nc    na    s6     119.24      265.5
nd    na    s6     119.24      265.5
nc    na    sh     120.50      265.0
nd    na    sh     120.50      265.0
nc    na    ss     120.50      263.4
nd    na    ss     120.50      263.4
nh    na    nh     123.60      279.7
nh    na    os     111.37      291.4
nh    na    p2     120.86      327.8
nh    na    pc     120.38      331.2
nh    na    pd     120.38      331.2
nh    na    ss     112.35      270.9
no    na    no     122.80      273.0
no    na    os     106.55      294.3
no    na    pc     120.11      329.1
no    na    pd     120.11      329.1
no    na    ss     114.95      265.9
o     na    o      126.20      309.8
o     na    os     118.39      296.4
o     na    p2     122.80      332.9
o     na    pc     122.34      336.6
o     na    pd     122.34      336.6
oh    na    oh     122.20      285.1
oh    na    p2     120.76      330.4
oh    na    pc     119.99      333.7
oh    na    pd     119.99      333.7
oh    na    ss     113.04      271.7
os    na    os     104.45      298.5
os    na    p2     117.86      331.6
os    na    p3     104.70      350.0
os    na    p5     111.41      345.8
os    na    pc     119.91      331.2
os    na    pd     119.91      331.2
os    na    s4     105.88      271.3
os    na    s6     112.00      271.3
os    na    ss     109.64      273.4
p2    na    p2     120.91      404.5
p2    na    p3     124.80      396.5
p2    na    p5     123.99      403.2
p2    na    pc     120.72      407.0
p2    na    pd     120.72      407.0
p2    na    s      121.85      317.0
p2    na    s4     122.47      313.6
p2    na    s6     122.50      319.5
p2    na    sh     121.75      321.1
p2    na    ss     121.88      319.9
p3    na    p3     126.60      392.3
p3    na    pc     123.32      401.1
p3    na    pd     123.32      401.1
p5    na    p5     124.60      406.6
p5    na    pc     122.69      407.4
p5    na    pd     122.69      407.4
p5    na    ss     118.52      327.4
pc    na    pc     120.78      408.7
pd    na    pd     120.78      408.7
pc    na    s      121.47      319.0
pd    na    s      121.47      319.0
pc    na    s4     121.51      316.1
pd    na    s4     121.51      316.1
pc    na    s6     121.55      322.4
pd    na    s6     121.55      322.4
pc    na    sh     121.08      323.7
pd    na    sh     121.08      323.7
pc    na    ss     121.20      322.4
pd    na    ss     121.20      322.4
py    na    py      78.25      513.7
s     na    s      126.00      244.9
s     na    ss     112.49      261.7
s4    na    s4     124.20      243.3
s4    na    s6     112.86      259.6
s4    na    ss     111.92      260.4
s6    na    s6     123.20      253.3
s6    na    ss     119.10      257.1
sh    na    sh     124.60      252.9
sh    na    ss     118.79      257.9
ss    na    ss     113.24      263.4
sy    na    sy     123.20      253.3
ca    nb    ca     115.86      287.2
ca    nb    cp     117.04      284.7
ca    nb    cq     117.04      284.7
ca    nb    nb     118.89      290.6
nb    nb    nb     121.04      294.8
c     nc    ca     120.66      278.9
c     nd    ca     120.66      278.9
c     nc    cd     119.25      280.5
c     nd    cc     119.25      280.5
c3    nc    cd     109.51      283.0
c3    nd    cc     109.51      283.0
ca    nc    ca     109.95      296.0
ca    nd    ca     109.95      296.0
ca    nc    cd     108.82      297.7
ca    nd    cc     108.82      297.7
ca    nc    n      104.69      309.0
ca    nd    n      104.69      309.0
ca    nc    na     104.16      310.3
ca    nd    na     104.16      310.3
ca    nc    os     104.34      306.1
ca    nd    os     104.34      306.1
ca    nc    ss     116.29      283.9
ca    nd    ss     116.29      283.9
cc    nc    cc     110.19      287.2
cd    nd    cd     110.19      287.2
cc    nc    cd     107.47      295.2
cc    nd    cd     107.47      295.2
cc    nc    na     102.97      307.3
cd    nd    na     102.97      307.3
cc    nc    nd     107.94      303.6
cd    nd    nc     107.94      303.6
cd    nc    n      104.15      309.8
cc    nd    n      104.15      309.8
cd    nc    na     103.73      310.7
cc    nd    na     103.73      310.7
cd    nc    nc     109.51      299.0
cc    nd    nd     109.51      299.0
cd    nc    os     106.99      302.3
cc    nd    os     106.99      302.3
cd    nc    ss     108.50      294.3
cc    nd    ss     108.50      294.3
na    nc    nd     105.47      318.2
na    nd    nc     105.47      318.2
nd    nc    os     107.22      311.5
nc    nd    os     107.22      311.5
nc    nd    nd     111.15      306.5
nc    nc    nd     111.15      306.5
c     ne    c2     118.53      282.2
c     nf    c2     118.53      282.2
c1    ne    ca     137.74      263.4
c1    nf    ca     137.74      263.4
c1    ne    cg     140.00      269.6
c1    nf    ch     140.00      269.6
c2    ne    ca     118.67      279.3
c2    nf    ca     118.67      279.3
c2    ne    ce     118.17      281.8
c2    nf    cf     118.17      281.8
c2    ne    n2     113.31      312.4
c2    nf    n2     113.31      312.4
c2    ne    ne     110.86      289.7
c2    nf    nf     110.86      289.7
c2    ne    p2     134.03      338.3
c2    nf    p2     134.03      338.3
c2    ne    pe     120.52      331.6
c2    nf    pf     120.52      331.6
c2    ne    px     117.75      337.5
c2    nf    px     117.75      337.5
c2    ne    py     117.04      335.4
c2    nf    py     117.04      335.4
c2    ne    sx     111.98      255.4
c2    nf    sx     111.98      255.4
c2    ne    sy     114.81      263.4
c2    nf    sy     114.81      263.4
ca    ne    n2     113.11      293.1
ca    nf    n2     113.11      293.1
ca    ne    nf     114.72      292.7
ca    nf    ne     114.72      292.7
ca    ne    o      113.96      297.7
ca    nf    o      113.96      297.7
ca    ne    p2     118.09      347.9
ca    nf    p2     118.09      347.9
ca    ne    s      120.11      275.5
ca    nf    s      120.11      275.5
ce    ne    n2     111.19      298.1
cf    nf    n2     111.19      298.1
ce    ne    o      112.16      302.7
cf    nf    o      112.16      302.7
ce    ne    p2     117.02      350.9
cf    nf    p2     117.02      350.9
ce    ne    s      116.28      280.9
cf    nf    s      116.28      280.9
cg    ne    n1     120.20      295.6
ch    nf    n1     120.20      295.6
cg    ne    n2     113.39      301.5
ch    nf    n2     113.39      301.5
cg    ne    o      114.70      306.5
ch    nf    o      114.70      306.5
cg    ne    p2     119.57      351.7
ch    nf    p2     119.57      351.7
cg    ne    s      117.70      283.5
ch    nf    s      117.70      283.5
n2    ne    n2     107.22      329.1
n2    nf    n2     107.22      329.1
n2    ne    ne     110.72      296.9
n2    nf    nf     110.72      296.9
n2    ne    o      114.10      327.0
n2    nf    o      114.10      327.0
n2    ne    p2     109.66      383.5
n2    nf    p2     109.66      383.5
n2    ne    pe     112.15      352.5
n2    nf    pf     112.15      352.5
n2    ne    px     115.97      348.4
n2    nf    px     115.97      348.4
n2    ne    py     114.60      347.1
n2    nf    py     114.60      347.1
n2    ne    s      115.90      298.5
n2    nf    s      115.90      298.5
n2    ne    sx     107.29      267.1
n2    nf    sx     107.29      267.1
n2    ne    sy     111.21      274.2
n2    nf    sy     111.21      274.2
ne    ne    o      110.45      302.7
nf    nf    o      110.45      302.7
ne    ne    p2     114.39      357.2
nf    nf    p2     114.39      357.2
ne    ne    s      115.95      283.0
nf    nf    s      115.95      283.0
o     ne    o      124.09      322.0
o     nf    o      124.09      322.0
o     ne    pe     132.32      327.8
o     nf    pf     132.32      327.8
o     ne    px     110.62      360.5
o     nf    px     110.62      360.5
o     ne    py     110.79      356.7
o     nf    py     110.79      356.7
o     ne    s      117.19      301.5
o     nf    s      117.19      301.5
o     ne    sx     108.92      267.1
o     nf    sx     108.92      267.1
o     ne    sy     111.34      276.8
o     nf    sy     111.34      276.8
p2    ne    pe     116.81      438.0
p2    nf    pf     116.81      438.0
p2    ne    px     128.35      419.1
p2    nf    px     128.35      419.1
p2    ne    py     123.47      424.6
p2    nf    py     123.47      424.6
p2    ne    sx     112.12      337.1
p2    nf    sx     112.12      337.1
p2    ne    sy     115.73      342.5
p2    nf    sy     115.73      342.5
pe    ne    s      115.73      349.6
pf    nf    s      115.73      349.6
px    ne    s      131.84      328.7
px    nf    s      131.84      328.7
py    ne    s      116.18      347.9
py    nf    s      116.18      347.9
s     ne    s      120.87      287.2
s     nf    s      120.87      287.2
s     ne    sx     112.96      266.7
s     nf    sx     112.96      266.7
s     ne    sy     119.63      267.5
s     nf    sy     119.63      267.5
br    nh    br     106.27      280.9
br    nh    ca     111.88      259.6
br    nh    hn     101.56      176.3
c     nh    c      119.57      280.5
c     nh    ca     123.57      274.7
c     nh    hn     115.73      207.3
c     nh    n4     111.35      284.7
c1    nh    c1     116.98      283.5
c1    nh    ca     122.36      275.9
c1    nh    hn     118.07      205.2
c2    nh    c2     124.69      274.2
c2    nh    c3     123.71      264.6
c2    nh    ca     123.66      274.2
c2    nh    hn     117.94      205.2
c3    nh    c3     114.54      265.9
c3    nh    ca     117.77      270.5
c3    nh    cc     121.18      266.7
c3    nh    cd     121.18      266.7
c3    nh    hn     114.95      194.7
c3    nh    n2     112.35      284.3
c3    nh    p2     123.35      322.8
ca    nh    ca     127.46      269.2
ca    nh    cl     113.15      241.6
ca    nh    f      106.09      284.3
ca    nh    hn     113.79      207.7
ca    nh    i      117.83      232.4
ca    nh    n      112.95      288.1
ca    nh    n2     120.05      285.1
ca    nh    n3     114.21      285.6
ca    nh    n4     108.94      287.2
ca    nh    na     114.54      287.2
ca    nh    nh     114.87      286.8
ca    nh    no     113.92      281.8
ca    nh    o      121.92      291.4
ca    nh    oh     112.80      286.8
ca    nh    os     110.17      290.2
ca    nh    p2     125.27      326.6
ca    nh    p3     125.70      318.6
ca    nh    p4     124.01      324.1
ca    nh    p5     125.61      327.4
ca    nh    s      122.54      248.7
ca    nh    s4     115.62      260.0
ca    nh    s6     115.88      266.7
ca    nh    sh     121.41      258.8
ca    nh    ss     121.50      258.8
ca    nh    sy     117.74      268.0
cc    nh    hn     117.16      204.7
cd    nh    hn     117.16      204.7
ce    nh    hn     114.73      209.8
cf    nh    hn     114.73      209.8
ce    nh    o      129.43      285.6
cf    nh    o      129.43      285.6
cl    nh    cl     106.60      227.8
cl    nh    hn     104.14      167.9
f     nh    f      101.70      280.1
f     nh    hn     101.23      208.5
hn    nh    hn     114.43      167.9
hn    nh    i      107.57      152.8
hn    nh    n      105.95      214.0
hn    nh    n2     115.14      212.3
hn    nh    n3     109.12      209.8
hn    nh    n4     104.40      208.1
hn    nh    na     107.91      213.1
hn    nh    nh     108.08      213.1
hn    nh    no     104.71      208.9
hn    nh    o      116.45      221.9
hn    nh    oh     103.15      214.0
hn    nh    os     104.76      212.3
hn    nh    p2     118.18      227.8
hn    nh    p3     116.19      222.3
hn    nh    p4     112.60      229.0
hn    nh    p5     115.26      231.5
hn    nh    s      114.37      170.8
hn    nh    s4     107.48      180.5
hn    nh    s6     106.95      187.6
hn    nh    sh     112.25      181.3
hn    nh    ss     113.89      180.0
hn    nh    sy     109.10      189.3
i     nh    i      115.82      250.4
n     nh    o      115.63      300.6
n2    nh    n2     117.50      296.4
n2    nh    n3     115.54      291.4
n2    nh    o      126.06      294.8
n3    nh    n3     110.98      291.0
n4    nh    n4     108.36      285.6
na    nh    na     112.01      293.5
nh    nh    nh     112.23      293.5
no    nh    no     108.55      287.2
o     nh    o      128.06      302.3
oh    nh    oh     106.27      296.9
os    nh    os     105.27      298.1
p2    nh    p2     127.33      410.7
p3    nh    p3     125.08      402.0
p5    nh    p5     112.76      438.4
s     nh    s      118.73      250.0
s4    nh    s4     112.39      262.1
s6    nh    s6     120.27      261.7
sh    nh    sh     119.00      260.9
ss    nh    ss     119.25      260.4
br    no    o      113.19      244.9
c     no    o      115.26      280.9
c1    no    o      116.63      298.5
c2    no    o      116.87      290.2
c3    no    o      116.56      280.5
ca    no    o      118.10      287.6
cl    no    o      115.08      239.9
hn    no    o      115.49      231.5
i     no    o      116.31      228.6
n     no    o      115.41      300.2
n2    no    o      115.10      275.5
n3    no    o      115.56      301.5
n4    no    o      109.00      305.2
na    no    o      115.49      302.3
nh    no    o      115.71      299.8
no    no    o      112.38      250.8
o     no    o      127.55      319.9
o     no    oh     114.70      310.3
o     no    os     114.01      300.6
o     no    p2     117.38      343.8
o     no    p3     116.78      325.3
o     no    p4     116.64      321.1
o     no    p5     116.69      327.4
o     no    s      119.81      268.0
o     no    s4     114.49      239.1
o     no    s6     114.39      242.0
o     no    sh     116.10      263.4
o     no    ss     115.58      260.9
br    oh    ho     101.60      176.7
c     oh    ho     107.37      214.4
c1    oh    ho     108.76      210.2
c2    oh    ho     108.98      208.9
c3    oh    ho     108.16      197.2
ca    oh    ho     109.47      204.7
cc    oh    ho     107.72      208.1
cd    oh    ho     107.72      208.1
cl    oh    ho     102.40      169.6
cx    oh    ho     106.17      207.7
cy    oh    ho     106.88      199.7
f     oh    ho      96.80      203.1
ho    oh    ho     104.80      175.4
ho    oh    i      107.98      149.5
ho    oh    n      101.03      211.4
ho    oh    n2     102.74      211.9
ho    oh    n3     102.33      211.9
ho    oh    n4     106.63      206.8
ho    oh    na     103.71      210.2
ho    oh    nh     101.78      206.4
ho    oh    no     102.17      210.6
ho    oh    o      100.87      198.0
ho    oh    oh      98.72      206.4
ho    oh    os      98.77      206.8
ho    oh    p2     109.45      234.1
ho    oh    p3     110.64      225.3
ho    oh    p4     110.19      231.5
ho    oh    p5     110.14      234.1
ho    oh    py     110.73      235.3
ho    oh    s      100.15      171.2
ho    oh    s4     106.31      182.6
ho    oh    s6     109.20      190.5
ho    oh    sh     106.24      180.0
ho    oh    ss     107.06      180.5
ho    oh    sy     106.11      187.2
br    os    br     110.63      272.6
c     os    c      122.65      268.0
c     os    c2     106.90      285.6
c     os    c3     115.14      266.3
c     os    ca     117.61      270.5
c     os    cc     119.62      268.8
c     os    cd     119.62      268.8
c     os    cy      91.10      296.9
c     os    oh     110.50      277.2
c     os    sy     113.49      259.2
c1    os    c1     115.02      280.5
c1    os    c3     113.39      270.1
c2    os    c2     113.14      276.3
c2    os    c3     112.09      268.8
c2    os    ca     113.59      273.8
c2    os    n2     118.13      271.7
c2    os    na     103.85      285.6
c2    os    os     102.77      286.0
c2    os    ss     108.13      264.2
c3    os    c3     113.41      260.0
c3    os    ca     117.60      261.3
c3    os    cc     115.18      264.2
c3    os    cd     115.18      264.2
c3    os    cl     110.50      235.3
c3    os    i      113.70      229.9
c3    os    n      108.57      273.4
c3    os    n2     108.12      275.9
c3    os    n3     107.69      273.4
c3    os    n4     110.50      271.7
c3    os    na     109.91      270.1
c3    os    nc     112.73      271.3
c3    os    nd     112.73      271.3
c3    os    nh     107.26      273.8
c3    os    no     111.47      265.0
c3    os    o      103.00      274.7
c3    os    oh     105.42      275.1
c3    os    os     105.01      275.9
c3    os    p2     115.47      335.8
c3    os    p3     115.97      320.3
c3    os    p4     117.48      324.9
c3    os    p5     118.00      328.7
c3    os    py     117.80      327.0
c3    os    s      109.55      248.3
c3    os    s4     111.50      256.7
c3    os    s6     115.38      265.0
c3    os    sh     112.82      258.3
c3    os    ss     113.19      254.2
ca    os    ca     118.96      266.3
ca    os    cc     109.77      277.2
ca    os    cd     109.77      277.2
ca    os    n3     112.19      273.8
ca    os    na     108.24      278.4
ca    os    nc     113.68      276.8
ca    os    nd     113.68      276.8
cc    os    cc     109.17      278.4
cd    os    cd     109.17      278.4
cc    os    cd     122.99      262.5
cc    os    na     111.66      274.2
cd    os    na     111.66      274.2
cc    os    nc     107.23      285.1
cd    os    nd     107.23      285.1
cc    os    os     108.47      277.6
cd    os    os     108.47      277.6
cc    os    ss     119.59      250.8
cd    os    ss     119.59      250.8
cl    os    cl     110.76      219.0
cx    os    cx      61.19      358.8
cx    os    n       59.99      370.1
cx    os    os      56.52      378.5
cy    os    cy      93.40      282.2
f     os    f      103.30      267.5
f     os    os     109.50      267.5
i     os    i      115.67      243.3
n     os    n      108.31      281.4
n2    os    n2     106.83      288.1
n3    os    n3     104.88      283.9
n4    os    n4     114.68      275.1
na    os    na     109.59      276.8
na    os    ss     104.34      270.9
nc    os    nc     110.40      285.6
nd    os    nd     110.40      285.6
nc    os    ss     110.97      265.5
nd    os    ss     110.97      265.5
nh    os    nh     108.29      278.9
no    os    no     111.86      268.0
o     os    o      114.68      262.9
p2    os    p2     120.02      433.8
p2    os    p5     107.86      453.5
p3    os    p3     121.22      402.8
p3    os    py     105.58      440.1
p5    os    p5     126.25      415.4
s     os    s      118.08      238.7
s4    os    s4     111.63      260.0
s6    os    s6     119.07      271.3
sh    os    sh     118.95      256.2
ss    os    ss     115.64      254.6
br    p2    br     108.60      170.4
br    p2    c2     102.32      165.0
br    p2    n2     103.33      169.2
br    p2    o      110.87      165.0
br    p2    p2     115.46      210.2
br    p2    s      110.52      170.0
c     p2    c       90.10      160.4
c     p2    c2      97.30      162.9
c1    p2    c1      99.04      164.1
c1    p2    c2     101.29      166.6
c1    p2    n2     101.79      173.3
c1    p2    o      107.62      172.9
c1    p2    p2      99.54      223.2
c1    p2    s      105.90      171.7
c2    p2    c2     104.50      169.2
c2    p2    c3     101.90      161.6
c2    p2    ca     101.95      162.5
c2    p2    cl     102.72      149.1
c2    p2    f      103.47      174.2
c2    p2    hp      97.19      126.0
c2    p2    i      101.94      141.9
c2    p2    n      103.28      171.2
c2    p2    n2      99.88      180.9
c2    p2    n3     101.80      175.9
c2    p2    n4      98.26      163.7
c2    p2    na     103.99      169.6
c2    p2    nh     105.17      172.5
c2    p2    no      97.97      175.4
c2    p2    o      115.16      173.8
c2    p2    oh     102.89      177.9
c2    p2    os     102.12      181.3
c2    p2    p2      99.56      229.0
c2    p2    p3      99.27      201.4
c2    p2    p4      96.94      201.8
c2    p2    p5      97.61      201.0
c2    p2    s      105.53      176.7
c2    p2    s4      95.15      160.4
c2    p2    s6      95.51      160.4
c2    p2    sh     101.49      168.3
c2    p2    ss     101.81      168.3
c3    p2    c3      99.30      156.6
c3    p2    n2     100.82      168.7
c3    p2    o      106.72      167.9
c3    p2    os     101.34      170.4
c3    p2    p2     100.48      216.9
c3    p2    s      105.68      167.5
ca    p2    ca      99.70      157.4
ca    p2    n       89.97      174.6
ca    p2    n2     100.82      169.6
ca    p2    na      89.21      174.6
ca    p2    o      106.88      168.7
ca    p2    s      107.93      166.6
ce    p2    o      107.44      170.0
cf    p2    o      107.44      170.0
ce    p2    s      105.54      170.0
cf    p2    s      105.54      170.0
cl    p2    cl     108.70      134.0
cl    p2    n2     103.38      153.7
cl    p2    o      110.57      150.7
cl    p2    p2     103.11      200.1
cl    p2    s      110.11      153.2
f     p2    f      107.10      176.7
f     p2    n2     103.57      182.6
f     p2    o      110.61      183.4
f     p2    p2     103.48      228.2
f     p2    s      114.71      172.5
hp    p2    hp      98.76       95.5
hp    p2    n1      95.18      130.2
hp    p2    n2      95.54      134.4
hp    p2    ne     100.10      133.6
hp    p2    nf     100.10      133.6
hp    p2    o      105.58      134.0
hp    p2    p2     101.88      159.9
hp    p2    p4      94.51      136.9
hp    p2    p5      89.07      141.1
hp    p2    pe      97.25      157.4
hp    p2    pf      97.25      157.4
hp    p2    s      102.52      126.9
hp    p2    s4      89.99      110.1
hp    p2    s6      88.13      111.8
i     p2    i      104.16      149.9
i     p2    n2     101.77      144.9
i     p2    o      109.51      139.4
i     p2    p2     102.63      193.4
i     p2    s      110.60      147.4
n     p2    n2      98.85      182.6
n     p2    o      105.08      182.1
n     p2    p2     102.12      228.2
n     p2    s      112.34      172.5
n2    p2    n2      98.00      190.9
n2    p2    n3     100.42      184.6
n2    p2    n4      93.42      173.8
n2    p2    na     102.03      178.4
n2    p2    nh     101.87      183.0
n2    p2    no      98.12      182.6
n2    p2    o      115.34      182.1
n2    p2    oh     109.72      180.0
n2    p2    os     102.29      190.1
n2    p2    p3      99.51      207.7
n2    p2    p4     101.73      203.1
n2    p2    p5      93.68      211.4
n2    p2    s      112.94      177.9
n2    p2    s4      97.83      162.9
n2    p2    s6      98.14      163.3
n2    p2    sh     100.82      175.0
n2    p2    ss     101.76      174.2
n3    p2    n3     106.30      176.3
n3    p2    o      106.83      185.1
n3    p2    p2     100.58      233.6
n3    p2    s      105.75      180.9
n4    p2    n4      88.80      165.8
n4    p2    o      101.36      170.4
n4    p2    p2      96.53      220.7
n4    p2    s      104.98      167.9
na    p2    na     106.10      168.3
na    p2    o      107.46      178.8
na    p2    s      108.15      175.0
ne    p2    o      107.71      191.3
nf    p2    o      107.71      191.3
ne    p2    s      105.50      185.5
nf    p2    s      105.50      185.5
nh    p2    nh     104.00      177.1
nh    p2    o      108.11      183.0
nh    p2    p2     107.73      225.3
nh    p2    s      109.62      177.1
no    p2    no      98.20      176.3
no    p2    o      104.87      181.7
no    p2    p2     108.57      220.7
no    p2    s      109.06      175.0
o     p2    o      119.96      185.9
o     p2    oh     110.46      185.5
o     p2    os     108.81      190.9
o     p2    p2     114.23      228.6
o     p2    p3     106.69      203.1
o     p2    p4     104.37      202.7
o     p2    p5     104.49      202.7
o     p2    pe     145.96      195.5
o     p2    pf     145.96      195.5
o     p2    s      117.42      179.2
o     p2    s4     106.59      157.8
o     p2    s6     105.04      159.5
o     p2    sh     109.60      170.8
o     p2    ss     109.60      171.2
oh    p2    oh     100.10      188.4
oh    p2    p2     107.82      229.0
oh    p2    s      109.75      180.5
os    p2    os      98.30      196.8
os    p2    p2     101.46      239.1
os    p2    s      108.47      183.8
p2    p2    n2      97.40      241.2
p2    p2    p3     101.73      268.4
p2    p2    p4     101.98      265.5
p2    p2    p5      99.33      268.8
p2    p2    s      111.28      228.2
p2    p2    s4      95.73      215.6
p2    p2    s6      95.95      216.0
p2    p2    sh     113.94      212.7
p3    p2    p3     101.00      250.8
p3    p2    s      113.28      201.4
p4    p2    s      103.89      208.1
p5    p2    p5      89.40      262.9
p5    p2    s      101.21      211.0
pe    p2    s      106.35      228.2
pf    p2    s      106.35      228.2
s     p2    s      106.60      185.1
s     p2    s4     105.29      162.9
s     p2    s6     106.93      162.0
s     p2    sh     110.73      170.8
s     p2    ss     114.14      168.7
s4    p2    s4      85.30      167.5
s6    p2    s6      98.20      156.6
sh    p2    sh      98.50      172.9
ss    p2    ss      97.90      174.2
br    p3    br     103.54      172.9
br    p3    hp      96.36      112.6
c     p3    c      100.90      152.8
c     p3    c3      97.06      157.4
c     p3    hp      96.55      113.5
c     p3    os      81.32      183.8
c1    p3    c1     100.50      161.2
c1    p3    f       96.90      170.4
c1    p3    hp      97.67      117.7
c2    p3    c2     101.77      156.2
c2    p3    hp      97.85      115.6
c3    p3    c3      99.66      157.0
c3    p3    ca     101.94      156.2
c3    p3    cl      99.89      149.5
c3    p3    f       97.80      166.2
c3    p3    hp      97.66      115.1
c3    p3    n      101.77      162.5
c3    p3    n2      96.55      167.1
c3    p3    n3     101.18      164.5
c3    p3    n4      96.94      161.6
c3    p3    na     100.17      164.1
c3    p3    nh     104.50      161.6
c3    p3    no      96.98      163.3
c3    p3    o      111.67      164.5
c3    p3    oh      98.21      170.0
c3    p3    os      99.53      168.3
c3    p3    p3     100.31      191.8
c3    p3    p5     100.90      190.9
c3    p3    s4      98.88      158.7
c3    p3    s6     101.18      157.4
c3    p3    sh      98.71      156.6
c3    p3    ss      99.37      156.6
ca    p3    ca      99.86      158.7
ca    p3    hp      97.50      116.0
cl    p3    cl     102.82      141.9
cl    p3    f       99.20      154.9
cl    p3    hp      96.30      107.6
cx    p3    hp      95.20      115.1
f     p3    f       97.40      180.5
f     p3    hp      96.41      128.1
f     p3    n3     100.60      175.4
f     p3    os     102.20      177.5
f     p3    p3      97.20      197.2
hp    p3    hp      95.52       92.1
hp    p3    i       96.19       98.0
hp    p3    n       95.15      123.5
hp    p3    n2      98.28      121.8
hp    p3    n3      94.46      126.0
hp    p3    n4      93.21      118.5
hp    p3    na      97.27      122.3
hp    p3    nh      94.10      126.4
hp    p3    no      93.06      120.6
hp    p3    o      101.02      134.0
hp    p3    oh      95.95      128.5
hp    p3    os      97.35      127.3
hp    p3    p2      99.11      135.7
hp    p3    p3      95.52      134.4
hp    p3    p4      95.95      134.0
hp    p3    p5      95.54      134.4
hp    p3    s4      95.49      112.6
hp    p3    s6      92.95      114.7
hp    p3    sh      94.21      111.0
hp    p3    ss      94.61      111.4
i     p3    i      105.25      153.2
n     p3    n      104.58      167.5
n     p3    o      104.99      179.2
n2    p3    n2     103.46      169.2
n3    p3    n3     113.80      164.5
n3    p3    o      107.10      180.0
n3    p3    oh      98.36      180.5
n4    p3    n4     100.53      161.2
na    p3    na     106.22      167.1
nh    p3    nh     109.11      167.9
no    p3    no      98.33      165.8
o     p3    o      122.18      183.4
o     p3    p3     116.74      188.8
o     p3    p5     107.62      196.8
o     p3    s4     110.70      161.6
o     p3    s6     106.66      165.4
oh    p3    oh     104.48      179.2
os    p3    os     106.65      176.3
p2    p3    p2     103.58      247.5
p3    p3    p3     105.31      238.7
p4    p3    p4      99.09      245.8
p5    p3    p5      99.10      246.2
s     p3    s      131.32      142.8
s4    p3    s4      98.26      163.7
s6    p3    s6      97.78      165.0
sh    p3    sh     107.58      153.2
ss    p3    ss     109.24      152.8
br    p4    br     110.41      172.1
br    p4    o      124.80      158.3
c2    p4    c2     104.21      155.3
c2    p4    hp      99.50      116.0
c2    p4    o      113.59      165.0
c3    p4    c3     102.55      155.8
c3    p4    n      103.26      163.3
c3    p4    n2     103.17      163.7
c3    p4    n3     102.37      165.4
c3    p4    n4      99.57      157.0
c3    p4    na     117.67      158.7
c3    p4    nh     102.79      164.5
c3    p4    no      99.80      159.9
c3    p4    o      116.44      162.5
c3    p4    oh      98.56      171.7
c3    p4    os      98.01      172.5
c3    p4    p2     109.27      185.9
c3    p4    p3     103.53      188.8
c3    p4    p4     102.12      201.4
c3    p4    p5     104.15      186.7
c3    p4    sh     100.17      156.6
c3    p4    ss     101.19      156.6
ca    p4    ca     107.77      154.1
ca    p4    o      111.64      167.5
cl    p4    cl     103.51      141.5
cl    p4    o      116.53      150.7
hp    p4    hp      99.21       94.6
hp    p4    o      109.35      131.5
hp    p4    p3      98.96      131.5
hp    p4    s      110.24      101.7
i     p4    i      113.22      161.2
i     p4    o      110.22      157.8
n     p4    o      117.99      171.7
n2    p4    n2     102.54      173.8
n2    p4    o      120.28      170.8
n3    p4    o      113.27      177.9
n4    p4    o      107.61      165.8
na    p4    o      110.60      189.3
nh    p4    nh      95.30      182.1
nh    p4    o      115.86      175.4
no    p4    o      114.69      165.0
o     p4    o      117.22      188.8
o     p4    oh     117.39      179.6
o     p4    os     116.67      180.5
o     p4    p2     121.35      188.0
o     p4    p3     114.00      190.9
o     p4    p4     116.43      204.3
o     p4    p5     109.76      192.6
o     p4    s      112.78      156.2
o     p4    s4     112.19      149.9
o     p4    s6     113.89      147.4
o     p4    sh     118.09      154.9
o     p4    ss     116.14      157.0
oh    p4    oh      95.71      191.3
os    p4    os     100.34      187.2
p2    p4    p2     110.71      236.6
p3    p4    p3     114.98      228.2
p4    p4    p4     107.38      257.1
p5    p4    p5     107.78      233.6
s     p4    s      106.30      152.8
s4    p4    s4      96.24      153.2
s6    p4    s6     102.36      147.4
sh    p4    sh      98.81      161.2
ss    p4    ss     104.41      157.4
br    p5    br     103.38      175.9
br    p5    o      114.65      163.3
br    p5    oh     102.92      171.2
c     p5    c      104.16      151.6
c     p5    o      113.88      162.0
c     p5    oh     102.12      167.1
c1    p5    c1     102.89      162.5
c1    p5    o      115.77      168.7
c1    p5    oh     102.79      173.3
c2    p5    c2     106.56      154.1
c2    p5    o      114.81      165.0
c2    p5    oh     101.69      170.4
c2    p5    os     103.34      170.0
c3    p5    c3     106.23      154.9
c3    p5    hp     104.49      112.6
c3    p5    n3     102.76      167.5
c3    p5    o      112.50      167.1
c3    p5    oh     101.56      170.8
c3    p5    os     103.83      170.0
c3    p5    p4     106.27      185.5
c3    p5    s      113.40      157.0
c3    p5    ss     103.76      154.9
ca    p5    ca     107.53      155.3
ca    p5    o      113.98      167.1
ca    p5    oh     101.77      171.7
ca    p5    os     103.75      171.2
cl    p5    cl     103.70      141.5
cl    p5    o      115.32      152.0
cl    p5    oh     102.44      158.7
f     p5    f       99.96      177.9
f     p5    o      116.75      177.1
f     p5    oh     101.98      181.3
f     p5    s      117.40      159.5
ho    p5    os     102.31       33.1
hp    p5    hp     101.09       89.6
hp    p5    o      116.58      126.4
hp    p5    oh     101.45      128.1
hp    p5    s      119.20      108.9
i     p5    i      107.17      150.3
i     p5    o      115.93      138.2
i     p5    oh     102.26      148.2
n     p5    n      103.09      174.6
n     p5    o      115.26      176.3
n     p5    oh     102.44      180.5
n     p5    os     100.48      183.4
n2    p5    n2     106.34      184.2
n2    p5    o      113.53      185.5
n2    p5    oh     102.40      187.2
n3    p5    n3      99.11      183.4
n3    p5    o      113.54      180.9
n3    p5    oh     104.18      181.7
n3    p5    os      98.88      188.0
n4    p5    n4     102.20      164.1
n4    p5    o      109.78      172.1
n4    p5    oh      98.48      176.7
n4    p5    os      94.55      181.3
na    p5    na     108.57      170.0
na    p5    o      113.43      177.5
na    p5    oh     102.07      180.5
na    p5    os     103.06      180.9
nh    p5    nh      99.51      182.1
nh    p5    o      118.91      176.3
nh    p5    oh     103.81      181.7
nh    p5    os     100.51      185.9
no    p5    no      95.68      169.2
no    p5    o      112.75      169.6
no    p5    oh     101.35      174.2
no    p5    os     101.70      174.6
o     p5    o      115.80      192.6
o     p5    oh     115.03      183.4
o     p5    os     116.09      184.2
o     p5    p2     114.60      193.4
o     p5    p3     115.48      190.1
o     p5    p4     114.66      188.8
o     p5    p5     113.44      205.6
o     p5    s      116.94      169.6
o     p5    s4     110.23      165.8
o     p5    s6     111.75      164.5
o     p5    sh     114.56      159.5
o     p5    ss     112.46      159.1
oh    p5    oh     102.45      186.7
oh    p5    os     102.37      188.0
oh    p5    p2     103.53      201.8
oh    p5    p3     103.83      198.9
oh    p5    p4     101.79      199.3
oh    p5    p5     100.45      215.2
oh    p5    s      102.88      176.7
oh    p5    s4     103.24      168.7
oh    p5    s6     101.48      170.4
oh    p5    sh     101.41      167.5
oh    p5    ss     104.33      163.3
os    p5    os     102.46      189.3
os    p5    p3     103.67      199.7
os    p5    p5     104.48      211.9
os    p5    s4     102.52      170.0
os    p5    s6     101.89      170.4
os    p5    sh     104.59      165.4
os    p5    ss     100.24      167.1
p2    p5    p2     107.14      240.3
p3    p5    p3     105.23      238.7
p4    p5    p4     101.62      240.3
p5    p5    p5     112.72      248.7
s     p5    s      114.13      165.0
s6    p5    s6     105.18      161.6
sh    p5    sh     104.56      159.1
sh    p5    ss     107.13      156.2
ss    p5    ss     109.61      153.2
cd    pc    n       90.80      179.2
cc    pd    n       90.80      179.2
cd    pc    na      90.18      180.0
cc    pd    na      90.18      180.0
c     pe    c2      97.30      161.6
c     pf    c2      97.30      161.6
c2    pe    ca     101.44      162.5
c2    pf    ca     101.44      162.5
c2    pe    ce     103.01      162.0
c2    pf    cf     103.01      162.0
c2    pe    cg     104.03      170.8
c2    pf    ch     104.03      170.8
c2    pe    n2      94.14      188.0
c2    pf    n2      94.14      188.0
c2    pe    ne      98.70      175.0
c2    pf    nf      98.70      175.0
c2    pe    o      115.16      172.1
c2    pf    o      115.16      172.1
c2    pe    p2     107.82      213.1
c2    pf    p2     107.82      213.1
c2    pe    pe     102.99      201.8
c2    pf    pf     102.99      201.8
c2    pe    px      97.37      214.0
c2    pf    px      97.37      214.0
c2    pe    py      96.71      213.1
c2    pf    py      96.71      213.1
c2    pe    s      111.16      172.1
c2    pf    s      111.16      172.1
c2    pe    sx      95.11      161.2
c2    pf    sx      95.11      161.2
c2    pe    sy      95.56      158.3
c2    pf    sy      95.56      158.3
ca    pe    n2     102.03      171.7
ca    pf    n2     102.03      171.7
ca    pe    o      106.88      169.2
ca    pf    o      106.88      169.2
ca    pe    p2     100.79      213.5
ca    pf    p2     100.79      213.5
ca    pe    pf      99.70      202.7
ca    pf    pe      99.70      202.7
ca    pe    s      107.93      167.9
ca    pf    s      107.93      167.9
ce    pe    n2     100.55      173.3
cf    pf    n2     100.55      173.3
ce    pe    o      107.44      169.6
cf    pf    o      107.44      169.6
ce    pe    p2      99.56      215.2
cf    pf    p2      99.56      215.2
ce    pe    s      105.54      170.4
cf    pf    s      105.54      170.4
cg    pe    n2     101.79      185.5
ch    pf    n2     101.79      185.5
cg    pe    o      107.62      182.6
ch    pf    o      107.62      182.6
cg    pe    p2     104.68      219.8
ch    pf    p2     104.68      219.8
cg    pe    s      108.60      177.1
ch    pf    s      108.60      177.1
n2    pe    n2     108.14      189.7
n2    pf    n2     108.14      189.7
n2    pe    ne     106.80      179.6
n2    pf    nf     106.80      179.6
n2    pe    o      115.39      185.5
n2    pf    o      115.39      185.5
n2    pe    p2     111.60      221.5
n2    pf    p2     111.60      221.5
n2    pe    pe     109.40      203.9
n2    pf    pf     109.40      203.9
n2    pe    px     110.30      210.6
n2    pf    px     110.30      210.6
n2    pe    py      93.68      226.5
n2    pf    py      93.68      226.5
n2    pe    s      114.84      179.6
n2    pf    s      114.84      179.6
n2    pe    sx      97.83      165.0
n2    pf    sx      97.83      165.0
n2    pe    sy      98.14      161.6
n2    pf    sy      98.14      161.6
ne    pe    o      110.24      178.8
nf    pf    o      110.24      178.8
ne    pe    p2     104.48      221.1
nf    pf    p2     104.48      221.1
ne    pe    s      109.19      176.7
nf    pf    s      109.19      176.7
o     pe    o      119.96      184.2
o     pf    o      119.96      184.2
o     pe    p2     114.23      220.7
o     pf    p2     114.23      220.7
o     pe    pe     145.96      177.9
o     pf    pf     145.96      177.9
o     pe    px     104.37      218.1
o     pf    px     104.37      218.1
o     pe    py     104.49      216.0
o     pf    py     104.49      216.0
o     pe    s      117.42      179.6
o     pf    s      117.42      179.6
o     pe    sx     106.59      159.1
o     pf    sx     106.59      159.1
o     pe    sy     105.04      157.4
o     pf    sy     105.04      157.4
p2    pe    pe      98.24      274.7
p2    pf    pf      98.24      274.7
p2    pe    px     108.28      268.4
p2    pf    px     108.28      268.4
p2    pe    py     110.87      263.8
p2    pf    py     110.87      263.8
p2    pe    s      111.28      223.6
p2    pf    s      111.28      223.6
p2    pe    sx      95.73      214.8
p2    pf    sx      95.73      214.8
p2    pe    sy      95.95      211.4
p2    pf    sy      95.95      211.4
pe    pe    s      107.91      211.0
pf    pf    s      107.91      211.0
px    pe    s      107.62      217.7
px    pf    s      107.62      217.7
py    pe    s      108.73      215.2
py    pf    s      108.73      215.2
s     pe    s      178.44      144.0
s     pf    s      178.44      144.0
s     pe    sx     108.32      162.0
s     pf    sx     108.32      162.0
s     pe    sy     106.93      160.8
s     pf    sy     106.93      160.8
c     px    c3     101.72      153.7
c     px    o      114.47      159.1
c3    px    ca     104.79      154.9
c3    px    ce     104.86      154.9
c3    px    cf     104.86      154.9
c3    px    ne     102.46      165.4
c3    px    nf     102.46      165.4
c3    px    o      113.68      165.0
c3    px    pe     105.73      200.1
c3    px    pf     105.73      200.1
c3    px    py     103.11      190.5
c3    px    sx      99.55      151.2
c3    px    sy     103.41      147.8
ca    px    ca     104.15      155.3
ca    px    o      107.50      169.6
ce    px    ce     104.21      155.3
cf    px    cf     104.21      155.3
ce    px    o      113.79      165.0
cf    px    o      113.79      165.0
ne    px    ne     103.22      175.4
nf    px    nf     103.22      175.4
ne    px    o      114.13      177.1
nf    px    o      114.13      177.1
o     px    pe     116.50      206.8
o     px    pf     116.50      206.8
o     px    py     114.20      192.2
o     px    sx     112.81      149.9
o     px    sy     113.54      149.1
pe    px    pe     110.71      257.1
pf    px    pf     110.71      257.1
py    px    py     107.78      237.4
sx    px    sx      96.24      154.1
sy    px    sy     102.36      148.6
c     py    c      104.20      151.6
c     py    c3     110.36      149.5
c     py    o      115.25      161.2
c     py    oh     102.14      167.5
c     py    os      95.74      172.9
c3    py    n4     103.83      156.2
c3    py    na     106.89      162.5
c3    py    o      117.87      162.9
c3    py    oh     100.16      172.5
c3    py    os     105.39      168.3
c3    py    px     106.27      188.0
c3    py    py     113.97      182.1
c3    py    sx     106.36      145.3
ca    py    ca     107.55      154.9
ca    py    o      113.98      166.6
ca    py    oh     101.78      172.1
ca    py    os     103.75      170.4
ce    py    ce     106.54      156.2
cf    py    cf     106.54      156.2
ce    py    o      112.16      168.3
cf    py    o      112.16      168.3
ce    py    oh     104.77      170.0
cf    py    oh     104.77      170.0
ce    py    os     103.34      170.8
cf    py    os     103.34      170.8
n4    py    o      115.58      162.5
n4    py    py      55.10      264.6
na    py    o      122.40      170.8
na    py    py      50.88      283.5
ne    py    ne     106.29      171.2
nf    py    nf     106.29      171.2
ne    py    o      113.21      177.1
nf    py    o      113.21      177.1
ne    py    oh     104.70      178.4
nf    py    oh     104.70      178.4
ne    py    os     101.33      181.3
nf    py    os     101.33      181.3
o     py    oh     116.14      183.0
o     py    os     116.79      182.6
o     py    pe     114.56      207.3
o     py    pf     114.56      207.3
o     py    px     111.37      194.7
o     py    py     120.43      188.4
o     py    sx     118.56      145.3
o     py    sy     111.71      154.9
oh    py    oh     101.78      188.8
oh    py    pe     104.84      213.5
oh    py    pf     104.84      213.5
oh    py    px     104.30      199.7
oh    py    py     100.45      204.7
oh    py    sx     100.94      156.6
oh    py    sy     101.47      161.2
os    py    os     101.25      188.8
os    py    py     104.48      200.6
os    py    sx     103.86      154.5
os    py    sy     102.12      160.8
pe    py    pe     107.14      258.8
pf    py    pf     107.14      258.8
py    py    py     112.70      233.6
py    py    sx      61.54      245.8
sy    py    sy     105.17      151.2
c1    s2    o      117.25      275.5
c2    s2    n2     110.84      287.6
c2    s2    o      114.70      277.2
cl    s2    n1     117.70      223.6
f     s2    n1     116.90      276.8
n2    s2    o      121.20      284.3
o     s2    o      116.17      284.7
o     s2    s      118.30      267.1
s     s2    s      115.04      265.9
br    s4    br      98.02      270.5
br    s4    c3      92.98      260.4
br    s4    o      112.07      247.9
c     s4    c       86.83      265.0
c     s4    c3      95.07      257.5
c     s4    o      106.17      268.0
c1    s4    c1      93.55      273.8
c1    s4    o      110.36      276.3
c2    s4    c2     102.29      259.6
c2    s4    c3      94.95      265.9
c2    s4    o      107.09      278.9
c3    s4    c3      96.82      260.0
c3    s4    ca      95.00      263.8
c3    s4    f       91.70      277.6
c3    s4    hs      90.60      194.7
c3    s4    i       90.53      221.5
c3    s4    n       96.07      269.2
c3    s4    n2      90.59      289.3
c3    s4    n3      94.49      273.0
c3    s4    n4      92.47      259.6
c3    s4    na      93.07      272.6
c3    s4    nh      97.08      270.1
c3    s4    no      89.53      261.7
c3    s4    o      106.21      274.7
c3    s4    oh      93.88      281.8
c3    s4    os      90.06      285.6
c3    s4    p2      94.37      319.9
c3    s4    p3      96.54      327.4
c3    s4    p4      97.40      308.6
c3    s4    p5      99.18      327.8
c3    s4    s       98.72      256.7
c3    s4    s4      89.50      269.2
c3    s4    s6      97.48      257.9
c3    s4    sh      94.66      254.2
c3    s4    ss      95.31      253.7
ca    s4    ca      95.21      265.0
ca    s4    o      106.63      276.3
cl    s4    cl      97.68      225.7
cl    s4    o      108.34      243.3
cx    s4    cx      48.80      363.0
cx    s4    o      110.00      268.4
f     s4    f       92.71      293.1
f     s4    o      106.81      293.5
f     s4    s      107.50      250.4
hn    s4    hs      86.99       42.7
hs    s4    hs      87.00      158.3
hs    s4    o      110.27      208.5
i     s4    i       97.29      227.8
i     s4    o      113.91      198.0
n     s4    n       91.30      284.7
n     s4    o      105.70      285.1
n2    s4    n2      90.17      317.4
n2    s4    o      107.57      301.9
n3    s4    n3      91.19      288.5
n3    s4    o      109.07      283.0
n4    s4    n4      94.61      252.9
n4    s4    o      104.91      264.6
na    s4    na     103.10      266.3
na    s4    o      109.75      278.4
nh    s4    nh      92.24      288.9
nh    s4    o      107.54      286.4
no    s4    no      83.40      266.3
no    s4    o      103.58      263.4
o     s4    o      110.61      311.5
o     s4    oh     106.38      298.5
o     s4    os     109.02      291.8
o     s4    p2     106.77      319.0
o     s4    p3     106.51      334.1
o     s4    p4     103.36      315.7
o     s4    p5      96.95      357.2
o     s4    s      112.22      258.3
o     s4    s4     104.55      267.1
o     s4    s6     102.84      269.2
o     s4    sh     107.51      253.7
o     s4    ss     109.49      251.6
oh    s4    oh     100.34      293.5
os    s4    os      93.68      298.5
p2    s4    p2      92.62      411.2
p3    s4    p3      95.71      424.6
p5    s4    p5      93.86      438.4
s     s4    s      108.08      250.8
s4    s4    s4      90.17      273.8
s4    s4    s6      90.17      273.8
s6    s4    s6      93.52      268.8
sh    s4    sh     102.76      246.2
sh    s4    ss     102.64      246.6
ss    s4    ss      95.47      255.8
br    s6    br     101.57      280.9
br    s6    c3      98.99      264.6
br    s6    f      100.60      264.2
br    s6    o      107.58      267.5
c     s6    c       99.82      247.5
c     s6    c3     101.24      251.6
c     s6    o      107.97      268.0
c     s6    os     102.12      269.6
c1    s6    c1      99.99      268.4
c1    s6    o      108.23      285.1
c2    s6    c2     102.75      259.2
c2    s6    c3     104.05      256.2
c2    s6    o      106.58      282.6
c3    s6    c3     102.83      257.1
c3    s6    ca     103.17      257.5
c3    s6    f       97.11      275.1
c3    s6    hs     100.62      188.0
c3    s6    i       97.74      212.7
c3    s6    n      102.97      265.9
c3    s6    n2     107.47      273.4
c3    s6    n3     102.92      273.0
c3    s6    n4      99.40      256.7
c3    s6    na     102.81      266.7
c3    s6    nh     101.13      271.3
c3    s6    no      99.57      251.6
c3    s6    o      108.32      278.9
c3    s6    oh      95.95      287.2
c3    s6    os      95.65      288.5
c3    s6    p2     106.47      303.6
c3    s6    p3     103.40      319.0
c3    s6    p4     104.12      297.7
c3    s6    p5     103.46      323.2
c3    s6    s      104.50      254.2
c3    s6    s4      98.10      258.8
c3    s6    s6     101.95      253.7
c3    s6    sh     101.84      251.6
c3    s6    ss     102.47      250.0
ca    s6    ca     103.08      258.8
ca    s6    o      107.49      281.8
cl    s6    cl     101.25      221.5
cl    s6    f       99.00      242.4
cl    s6    o      107.66      244.9
cx    s6    cx      54.70      360.9
f     s6    f       94.70      296.4
f     s6    o      106.48      303.1
hs    s6    hs      99.02      149.9
hs    s6    o      107.60      217.3
i     s6    i       99.25      225.7
i     s6    o      109.74      199.7
n     s6    n      104.16      274.2
n     s6    o      105.91      293.9
n2    s6    n2      98.61      318.6
n2    s6    o      116.41      304.0
n2    s6    oh     106.96      301.9
n2    s6    os     103.25      308.6
n3    s6    n3     104.28      291.0
n3    s6    o      106.80      305.2
n4    s6    n4     101.85      251.2
n4    s6    o      102.92      275.5
na    s6    na      98.04      283.5
na    s6    o      105.67      295.2
nh    s6    nh      94.56      294.8
nh    s6    o      109.12      294.3
no    s6    no      91.63      256.2
no    s6    o      107.43      262.5
o     s6    o      119.82      312.4
o     s6    oh     108.21      310.3
o     s6    os     107.84      312.4
o     s6    p2     106.61      320.7
o     s6    p3     107.07      335.8
o     s6    p4     105.67      309.4
o     s6    p5     106.64      342.1
o     s6    s      110.29      265.9
o     s6    s4     107.85      263.8
o     s6    s6     106.07      266.3
o     s6    sh     106.81      261.7
o     s6    ss     107.43      260.0
oh    s6    p2     109.67      314.4
oh    s6    oh     100.34      308.6
os    s6    os      98.70      313.2
p3    s6    p3     110.17      397.3
p5    s6    p5     104.49      415.4
s     s6    s      109.34      253.7
s4    s6    s4     101.99      257.5
s4    s6    s6      90.17      273.8
s6    s6    s6     103.29      255.8
sh    s6    sh     106.43      248.7
sh    s6    ss     102.64      252.9
ss    s6    ss     101.82      253.3
br    sh    hs      95.64      182.1
c     sh    hs      96.07      192.6
c2    sh    hs      95.94      193.4
c3    sh    hs      96.60      188.0
ca    sh    hs      96.61      191.3
f     sh    hs      96.50      201.4
hs    sh    hs      93.72      156.6
hs    sh    i       96.44      155.3
hs    sh    n       95.59      202.7
hs    sh    n2      95.82      201.4
hs    sh    n3      95.98      201.4
hs    sh    n4      93.13      197.2
hs    sh    na      97.38      201.4
hs    sh    nh     101.11      198.9
hs    sh    no      92.93      198.5
hs    sh    o      109.23      201.8
hs    sh    oh      98.64      203.9
hs    sh    os      98.15      206.4
hs    sh    p2      99.12      236.6
hs    sh    p3      95.81      222.3
hs    sh    p4      94.22      226.1
hs    sh    p5      94.52      229.4
hs    sh    s      102.87      171.2
hs    sh    s4      92.16      175.9
hs    sh    s6      93.83      179.6
hs    sh    sh      99.07      179.2
hs    sh    ss      99.17      178.4
br    ss    br     102.92      280.5
br    ss    c3      99.03      264.2
c     ss    c      101.40      260.4
c     ss    c2      92.43      274.7
c     ss    c3     100.29      257.5
c1    ss    c1      98.30      277.6
c1    ss    c3      99.90      263.4
c2    ss    c2      99.56      266.7
c2    ss    c3      95.73      265.5
c2    ss    n2     106.76      270.1
c2    ss    na     100.51      272.2
c2    ss    os      89.76      292.3
c2    ss    ss      92.26      271.3
c3    ss    c3      99.92      253.7
c3    ss    ca     100.62      256.7
c3    ss    cl      99.40      236.1
c3    ss    f       97.49      265.5
c3    ss    ha      96.50       46.5
c3    ss    i      100.00      234.5
c3    ss    n      100.30      266.7
c3    ss    n2      96.42      275.9
c3    ss    n3      98.83      268.4
c3    ss    n4      97.79      263.4
c3    ss    na     100.14      265.9
c3    ss    nh     100.63      266.7
c3    ss    no      98.62      261.3
c3    ss    o      106.60      270.9
c3    ss    oh      98.28      273.4
c3    ss    os      98.21      272.2
c3    ss    p2      98.41      335.8
c3    ss    p3      98.70      319.5
c3    ss    p4      98.16      322.0
c3    ss    p5      99.03      319.9
c3    ss    s      101.90      250.8
c3    ss    s4      96.37      251.6
c3    ss    s6      96.76      255.0
c3    ss    sh     101.93      252.9
c3    ss    ss     104.90      250.4
ca    ss    ca      99.92      261.3
ca    ss    cc      96.98      267.5
ca    ss    cd      96.98      267.5
ca    ss    cl     101.05      236.6
ca    ss    n       97.16      275.5
ca    ss    na      99.32      271.3
ca    ss    nc      94.76      289.7
ca    ss    nd      94.76      289.7
cc    ss    cc      89.91      280.5
cd    ss    cd      89.91      280.5
cc    ss    cd     107.91      256.2
cc    ss    nc      95.66      291.8
cd    ss    nd      95.66      291.8
cc    ss    os      98.81      278.4
cd    ss    os      98.81      278.4
cc    ss    ss     102.46      257.5
cd    ss    ss     102.46      257.5
cd    ss    n       97.16      278.0
cc    ss    n       97.16      278.0
cd    ss    na      99.33      273.8
cc    ss    na      99.33      273.8
cl    ss    cl     103.37      219.4
cx    ss    cx      48.30      366.4
f     ss    f       98.30      277.2
f     ss    ss     108.30      250.8
i     ss    i      106.29      243.3
n     ss    n      103.10      278.0
n2    ss    n2      96.75      297.7
n3    ss    n3     102.34      278.4
n4    ss    n4     101.19      266.3
na    ss    na     102.81      275.9
nc    ss    nc      99.50      311.5
nd    ss    nd      99.50      311.5
nh    ss    nh     107.89      273.4
no    ss    no     106.43      257.1
o     ss    o      119.30      292.3
o     ss    p5     106.41      329.9
o     ss    s6     105.39      261.3
o     ss    ss     112.70      259.6
oh    ss    oh     104.25      285.6
os    ss    os     102.99      283.9
p2    ss    p2      99.52      441.7
p3    ss    p3     101.67      405.3
p5    ss    p5      89.83      433.4
s     ss    s      115.04      241.6
s4    ss    s4      96.08      255.0
s4    ss    s6     101.26      250.8
s6    ss    s6     101.81      253.3
sh    ss    sh     107.54      252.5
sh    ss    ss     106.53      254.6
ss    ss    ss     108.71      252.9
c     sx    c       86.85      262.9
c     sx    c3      92.71      259.6
c     sx    o      106.17      265.9
c3    sx    ca      95.00      262.1
c3    sx    ce      94.95      262.9
c3    sx    cf      94.95      262.9
c3    sx    ne      90.06      273.4
c3    sx    nf      90.06      273.4
c3    sx    o      107.88      271.7
c3    sx    pe      94.32      322.4
c3    sx    pf      94.32      322.4
c3    sx    px      96.46      311.1
c3    sx    py      95.67      310.3
c3    sx    sx      91.47      239.5
c3    sx    sy      95.47      245.8
ca    sx    ca      95.21      262.1
ca    sx    o      106.92      273.4
ce    sx    ce      94.96      263.8
cf    sx    cf      94.96      263.8
ce    sx    o      107.47      273.8
cf    sx    o      107.47      273.8
ne    sx    ne      90.17      278.0
nf    sx    nf      90.17      278.0
ne    sx    o      109.20      273.8
nf    sx    o      109.20      273.8
o     sx    pe     106.43      322.4
o     sx    pf     106.43      322.4
o     sx    px     104.77      314.9
o     sx    py     109.13      306.1
o     sx    sx     104.65      233.2
o     sx    sy     103.41      248.7
pe    sx    pe      92.62      415.4
pf    sx    pf      92.62      415.4
py    sx    py      69.23      461.0
sx    sx    sx      84.90      245.4
sy    sx    sy      93.52      247.9
c     sy    c       99.81      247.9
c     sy    c3     101.25      251.6
c     sy    o      107.23      268.4
c3    sy    ca     103.17      255.0
c3    sy    ce     103.81      254.6
c3    sy    cf     103.81      254.6
c3    sy    ne     103.12      263.8
c3    sy    nf     103.12      263.8
c3    sy    o      108.48      276.3
c3    sy    pe     106.03      300.6
c3    sy    pf     106.03      300.6
c3    sy    px     103.62      300.2
c3    sy    py     103.39      307.7
c3    sy    sx     104.64      235.7
c3    sy    sy     100.78      240.3
ca    sy    ca      99.34      260.0
ca    sy    nh     100.83      273.0
ca    sy    o      108.73      275.5
ca    sy    oh     101.84      275.1
ca    sy    os      92.98      283.0
ce    sy    ce     102.78      255.8
cf    sy    cf     102.78      255.8
ce    sy    o      107.25      278.0
cf    sy    o      107.25      278.0
na    sy    na      98.04      283.5
nc    sy    nc      98.04      314.9
nd    sy    nd      98.04      314.9
ne    sy    ne      98.62      278.9
nf    sy    nf      98.62      278.9
ne    sy    o      107.06      288.5
nf    sy    o      107.06      288.5
nh    sy    o      108.46      296.9
o     sy    o      121.88      303.1
o     sy    oh     106.93      304.4
o     sy    os     107.62      295.6
o     sy    pe     106.90      315.7
o     sy    pf     106.90      315.7
o     sy    px     106.17      311.5
o     sy    py     106.67      320.3
o     sy    sx     106.33      245.4
o     sy    sy     106.19      246.2
py    sy    py     104.49      388.6
sx    sy    sx     101.99      237.4
sy    sy    sy     103.29      236.6
br    n1    c1     180.00      214.0
c1    n1    c1     179.92      271.7
c1    n1    c2     177.73      252.1
c1    n1    c3     180.00      250.8
c1    n1    ca     179.99      250.8
c1    n1    cl     179.95      209.8
c1    n1    f      179.96      234.1
c1    n1    hn     179.98      190.9
c1    n1    i      179.95      193.4
c1    n1    n1     180.00      280.1
c1    n1    n2     171.56      275.1
c1    n1    n3     175.59      254.2
c1    n1    n4     179.69      250.0
c1    n1    na     180.00      250.8
c1    n1    nh     176.35      255.0
c1    n1    o      179.95      262.1
c1    n1    oh     174.31      263.4
c1    n1    os     176.61      260.4
c1    n1    p2     172.83      349.6
c1    n1    p3     173.51      287.6
c1    n1    p4     173.64      287.6
c1    n1    p5     177.28      299.4
c1    n1    s      179.99      223.2
c1    n1    s2     178.11      252.5
c1    n1    s4     169.60      231.1
c1    n1    s6     175.92      258.8
c1    n1    sh     174.25      233.2
c1    n1    ss     176.06      232.0
c1    ng    ng     179.97      217.3
c2    c1    n1     180.00      264.2
c2    c2    n1     122.98      300.2
c2    n1    n1     180.00      257.9
c2    n2    n1     115.09      316.1
c2    na    n1     124.81      277.6
c3    n1    n1     180.00      246.2
c3    os    n1     113.50      277.6
c3    ss    n1      98.44      275.9
ca    ca    n1     118.50      265.5
ca    n1    n1     180.00      247.0
ca    nh    n1     117.13      290.6
cl    n1    n1     179.94      215.2
f     n1    n1     179.93      240.3
h1    c3    n1     107.31      252.5
hn    n1    n1     179.91      197.2
hn    n3    n1     110.17      217.7
hn    n4    n1     109.39      216.9
hn    nh    n1     110.57      219.0
ho    oh    n1     107.81      219.8
hp    p3    n1      92.98      131.1
hp    p4    n1      99.91      127.7
hp    p5    n1     101.32      130.2
hs    s4    n1      90.51      214.4
hs    s6    n1      97.27      229.0
hs    sh    n1      93.51      216.5
i     n1    n1     179.94      198.0
n1    n1    n1     179.97      288.9
n1    n1    n2     171.57      283.5
n1    n1    n3     175.09      261.7
n1    n1    n4     179.91      256.7
n1    n1    na     179.97      257.9
n1    n1    nh     176.00      262.5
n1    n1    o      179.94      269.6
n1    n1    oh     173.77      271.3
n1    n1    os     176.12      268.0
n1    n1    p2     174.71      290.6
n1    n1    p3     174.27      293.9
n1    n1    s      179.96      228.6
n1    n1    sh     175.07      238.7
n1    n1    ss     175.61      238.2
n1    p4    o      114.59      208.1
n1    p5    o      113.78      187.2
n1    s2    o      108.46      306.1
n1    s4    o      110.09      293.9
n1    s6    o      107.52      329.9
n1    c1    n1     180.00      293.9
n1    c2    n1     124.15      308.2
n1    c3    n1     105.07      335.0
n1    ca    n1     117.03      317.4
n1    n2    n1     112.00      338.3
n1    n3    n1     113.21      303.1
n1    n4    n1     110.67      304.4
n1    no    o      115.00      309.0
n1    nh    n1     106.71      314.4
n1    os    n1     117.79      294.3
n1    ss    n1      96.96      306.1
n1    s4    n1      94.02      303.1
n1    s6    n1      95.52      350.5
n1    p2    n1      86.22      194.7
n1    p3    n1      90.44      192.2
n1    p4    n1     100.61      182.1
n1    p5    n1     101.55      191.8
o     c1    o      180.00      290.2
c3    c1    c3     180.00      216.5
ca    c1    ca     180.00      221.1
f     c1    f      180.00      243.7
cl    c1    cl     180.00      195.1
br    c1    br     180.00      242.0
i     c1    i      180.00      223.6
s     c1    s      180.00      228.6
s2    c1    s2     180.00      233.6
s4    c1    s4     180.00      213.5
s6    c1    s6     180.00      216.5
sh    c1    sh     180.00      221.9
ss    c1    ss     180.00      221.9
oh    c1    oh     180.00      255.0
os    c1    os     180.00      255.4
p2    c1    p2     180.00      337.5
p3    c1    p3     180.00      333.7
p4    c1    p4     180.00      333.7
p5    c1    p5     180.00      340.8
n     c1    n      180.00      251.2
n2    c1    n2     180.00      276.3
n3    c1    n3     180.00      240.3
n4    c1    n4     180.00      235.7
nh    c1    nh     180.00      247.0
no    c1    no     180.00      237.8
na    c1    na     180.00      245.4
na    c1    na     180.00      245.4
na    c1    na     180.00      245.4
TORSIONS
X     c     c     X         180.       1.3   2
X     c     c1    X         180.       0.0   2
X     c     cg    X         180.       0.0   2
X     c     ch    X         180.       0.0   2
X     c     c2    X         180.       9.1   2
X     c     cu    X         180.       9.1   2
X     c     cv    X         180.       9.1   2
X     c     ce    X         180.       9.1   2
X     c     cf    X         180.       9.1   2
X     c     c3    X         180.       0.0   2
X     c     cx    X         180.       0.0   2
X     c     cy    X         180.       0.0   2
X     c     ca    X         180.      15.2   2
X     c     cc    X         180.      12.0   2
X     c     cd    X         180.      12.0   2
X     c     n     X         180.      10.5   2
X     c     n2    X         180.      17.4   2
X     c     nc    X         180.      16.7   2
X     c     nd    X         180.      16.7   2
X     c     ne    X         180.       0.8   2
X     c     nf    X         180.       0.8   2
X     c     na    X         180.       6.1   2
X     c     na    X         180.       1.5   4
X     c     no    X         180.       1.9   2
X     c     oh    X         180.       9.6   2
X     c     os    X         180.      11.3   2
X     c     pc    X         180.       8.4   2
X     c     p2    X         180.      27.8   2
X     c     pc    X         180.       8.4   2
X     c     pd    X         180.       8.4   2
X     c     pe    X         180.       0.0   2
X     c     pf    X         180.       0.0   2
X     c     p3    X         180.       6.5   2
X     c     p4    X         180.       5.7   2
X     c     px    X         180.       5.7   2
X     c     p5    X           0.       4.2   2
X     c     py    X           0.       4.2   2
X     c     sh    X         180.       9.4   2
X     c     ss    X         180.      13.0   2
X     c     s4    X         180.       0.8   2
X     c     sx    X         180.       0.8   2
X     c     s6    X           0.       2.1   2
X     c     sy    X           0.       2.1   2
X     c1    c1    X         180.       0.0   2
X     c1    cg    X         180.       0.0   2
X     c1    ch    X         180.       0.0   2
X     cg    cg    X         180.       0.0   2
X     ch    ch    X         180.       0.0   2
X     cg    ch    X         180.       0.0   2
X     c1    c2    X         180.       0.0   2
X     c1    c3    X         180.       0.0   2
X     c1    ca    X         180.       0.0   2
X     c1    cb    X         180.       0.0   2
X     c1    cc    X         180.       0.0   2
X     c1    cd    X         180.       0.0   2
X     c1    ce    X         180.       0.0   2
X     c1    cf    X         180.       0.0   2
X     c1    cu    X         180.       0.0   2
X     c1    cv    X         180.       0.0   2
X     c1    cx    X         180.       0.0   2
X     c1    cy    X         180.       0.0   2
X     c1    n     X         180.       0.0   2
X     c1    n2    X         180.       0.0   2
X     c1    n3    X         180.       0.0   2
X     c1    n4    X         180.       0.0   2
X     c1    na    X         180.       0.0   2
X     c1    nb    X         180.       0.0   2
X     c1    nc    X         180.       0.0   2
X     c1    nd    X         180.       0.0   2
X     c1    ne    X         180.       0.0   2
X     c1    nf    X         180.       0.0   2
X     c1    nh    X         180.       0.0   2
X     c1    no    X         180.       0.0   2
X     c1    oh    X         180.       0.0   2
X     c1    os    X         180.       0.0   2
X     c1    p2    X         180.       0.0   2
X     c1    pb    X         180.       0.0   2
X     c1    pc    X         180.       0.0   2
X     c1    pd    X         180.       0.0   2
X     c1    pe    X         180.       0.0   2
X     c1    pf    X         180.       0.0   2
X     c1    p3    X         180.       0.0   2
X     c1    p4    X         180.       0.0   2
X     c1    px    X         180.       0.0   2
X     c1    p5    X         180.       0.0   2
X     c1    py    X         180.       0.0   2
X     c1    s2    X         180.       0.0   2
X     c1    sh    X         180.       0.0   2
X     c1    ss    X         180.       0.0   2
X     c1    s4    X         180.       0.0   2
X     c1    sx    X         180.       0.0   2
X     c1    s6    X         180.       0.0   2
X     c1    sy    X         180.       0.0   2
X     c2    c2    X         180.      27.8   2
X     c2    ce    X         180.      27.8   2
X     c2    cf    X         180.      27.8   2
X     ce    cf    X         180.      27.8   2
X     ce    ce    X         180.       4.2   2
X     cf    cf    X         180.       4.2   2
X     cc    cd    X         180.      16.7   2
X     cc    cc    X         180.      16.7   2
X     cd    cd    X         180.      16.7   2
X     c2    c3    X           0.       0.0   2
X     c2    ca    X         180.      10.7   2
X     c2    n     X         180.       2.7   2
X     c2    n2    X         180.      17.4   2
X     c2    ne    X         180.      17.4   2
X     c2    nf    X         180.      17.4   2
X     ce    ne    X         180.       3.3   2
X     cf    nf    X         180.       3.3   2
X     c2    nc    X         180.      19.9   2
X     c2    nd    X         180.      19.9   2
X     cc    nd    X         180.      19.9   2
X     cd    nc    X         180.      19.9   2
X     cc    nc    X         180.      19.9   2
X     cd    nd    X         180.      19.9   2
X     c2    n3    X         180.       1.3   2
X     c2    n4    X         180.       0.0   3
X     c2    na    X         180.       2.6   2
X     cc    na    X         180.       7.1   2
X     cd    na    X         180.       7.1   2
X     c2    nh    X         180.       2.8   2
X     c2    no    X         180.       3.1   2
X     c2    oh    X         180.       4.4   2
X     c2    os    X         180.       4.4   2
X     c2    p2    X         180.      27.8   2
X     c2    pe    X         180.      27.8   2
X     c2    pf    X         180.      27.8   2
X     ce    pf    X         180.      27.8   2
X     ce    pe    X         180.       4.0   2
X     cf    pf    X         180.       4.0   2
X     c2    pc    X         180.      19.9   2
X     c2    pd    X         180.      19.9   2
X     cc    pc    X         180.      19.9   2
X     cc    pd    X         180.      19.9   2
X     cd    pc    X         180.      19.9   2
X     cd    pd    X         180.      19.9   2
X     c2    p3    X         180.       1.9   2
X     c2    p4    X         180.      27.8   2  !
X     ce    p4    X         180.      27.8   2  !
X     cf    p4    X         180.      27.8   2  !
X     c2    px    X           0.       1.4   2
X     ce    px    X           0.       1.4   2
X     cf    px    X           0.       1.4   2
X     c2    p5    X         180.      27.8   2  !
X     ce    p5    X         180.      27.8   2  !
X     cf    p5    X         180.      27.8   2  !
X     c2    py    X         180.       6.0   2
X     ce    py    X         180.       6.0   2
X     cf    py    X         180.       6.0   2
X     c2    sh    X         180.       2.1   2
X     c2    ss    X         180.       4.6   2
X     c2    s4    X         180.      27.8   2
X     ce    s4    X         180.      27.8   2
X     cf    s4    X         180.      27.8   2
X     c2    sx    X           0.       2.5   2
X     ce    sx    X           0.       2.5   2
X     cf    sx    X           0.       2.5   2
X     c2    s6    X         180.      27.8   2
X     ce    s6    X         180.      27.8   2
X     cf    s6    X         180.      27.8   2
X     c2    sy    X         180.       5.3   2
X     ce    sy    X         180.       5.3   2
X     cf    sy    X         180.       5.3   2
X     c3    c3    X           0.       0.7   3
X     cx    cx    X           0.       0.7   3
X     cy    cy    X           0.       0.7   3
X     c3    ca    X           0.       0.0   2
X     c3    n     X           0.       0.0   2
X     cx    n     X           0.       0.0   2
X     cy    n     X           0.       0.0   2
X     c3    n2    X           0.       0.0   3
X     c3    ne    X           0.       0.0   3
X     c3    nf    X           0.       0.0   3
X     c3    n3    X           0.       1.3   3
X     c3    n4    X           0.       0.7   3
X     c3    na    X           0.       0.0   2
X     c3    nh    X           0.       0.0   2
X     c3    no    X           0.       0.0   2
X     c3    oh    X           0.       0.7   3
X     c3    os    X           0.       1.6   3
X     c3    p2    X         180.       1.1   2
X     c3    pe    X         180.       1.1   2
X     c3    pf    X         180.       1.1   2
X     c3    p3    X           0.       0.6   3
X     c3    p4    X           0.       0.6   3
X     c3    px    X           0.       0.6   3
X     c3    p5    X           0.       0.1   3
X     c3    py    X           0.       0.1   3
X     c3    sh    X           0.       1.0   3
X     c3    ss    X           0.       1.4   3
X     c3    s4    X           0.       0.8   3
X     c3    sx    X           0.       0.8   3
X     c3    s6    X           0.       0.6   3
X     c3    sy    X           0.       0.6   3
X     c3    cc    X           0.       0.0   3
X     c3    cd    X           0.       0.0   3
X     ca    ca    X         180.      15.2   2
X     ca    cp    X         180.      15.2   2
X     ca    cq    X         180.      15.2   2
X     cp    cp    X         180.       4.2   2
X     cq    cq    X         180.       4.2   2
X     ca    n     X         180.       1.9   2
X     ca    n2    X         180.       0.0   3
X     ca    ne    X         180.       0.0   3
X     ca    nf    X         180.       0.0   3
X     ca    n4    X           0.       7.3   2
X     ca    na    X         180.       1.3   2
X     ca    nb    X         180.      20.1   2
X     ca    nc    X         180.      20.1   2
X     ca    nd    X         180.      20.1   2
X     ca    nh    X         180.       4.4   2
X     cc    nh    X         180.       4.4   2
X     cd    nh    X         180.       4.4   2
X     ca    no    X         180.       2.5   2
X     ca    oh    X         180.       3.8   2
X     ca    os    X         180.       3.8   2
X     ca    p2    X         180.       2.5   2
X     ca    pe    X         180.       2.5   2
X     ca    pf    X         180.       2.5   2
X     ca    pc    X         180.      20.1   2
X     ca    pd    X         180.      20.1   2
X     ca    p3    X         180.       0.0   2
X     ca    p4    X         180.       2.2   2
X     ca    px    X         180.       2.2   2
X     ca    p5    X         180.       6.1   2
X     ca    py    X         180.       6.1   2
X     ca    sh    X         180.       0.0   2
X     ca    ss    X         180.       1.7   2
X     ca    s4    X           0.       1.3   2
X     ca    sx    X           0.       1.3   2
X     ca    s6    X         180.       5.4   2
X     ca    sy    X         180.       5.4   2
X     n     cc    X         180.       6.9   2
X     n     cd    X         180.       6.9   2
X     n     n     X           0.       4.8   2
X     n     n2    X           0.       1.7   2
X     n     ne    X           0.       1.7   2
X     n     nf    X           0.       1.7   2
X     n     n3    X           0.       4.5   2
X     n     n4    X           0.       4.0   2
X     n     na    X           0.       2.9   2
X     n     nc    X         180.      20.1   2
X     n     nd    X         180.      20.1   2
X     n     nh    X           0.       4.6   2
X     n     no    X         180.       5.8   2
X     n     oh    X           0.       6.3   2
X     n     os    X           0.       4.6   2
X     n     p2    X         180.       4.2   2
X     n     pe    X         180.       4.2   2
X     n     pf    X         180.      20.1   2
X     n     pc    X         180.      20.1   2
X     n     pd    X         180.       4.2   2
X     n     p3    X           0.       9.4   2
X     n     p4    X           0.       1.4   2
X     n     px    X           0.       1.4   2
X     n     p5    X         180.       9.2   2
X     n     py    X         180.       9.2   2
X     n     sh    X           0.       4.6   2
X     n     ss    X           0.       6.3   2
X     n     s4    X           0.       6.3   3
X     n     sx    X           0.       6.3   3
X     n     s6    X         180.       4.6   2
X     n     sy    X         180.       4.6   2
X     n1    c2    X         180.       0.0   2
X     n1    c3    X         180.       0.0   2
X     n1    ca    X         180.       0.0   2
X     n1    cb    X         180.       0.0   2
X     n1    cc    X         180.       0.0   2
X     n1    cd    X         180.       0.0   2
X     n1    ce    X         180.       0.0   2
X     n1    cf    X         180.       0.0   2
X     n1    cu    X         180.       0.0   2
X     n1    cv    X         180.       0.0   2
X     n1    cx    X         180.       0.0   2
X     n1    cy    X         180.       0.0   2
X     n1    n     X         180.       0.0   2
X     n1    n1    X         180.       0.0   2
X     n1    n2    X         180.       0.0   2
X     n1    n3    X         180.       0.0   2
X     n1    n4    X         180.       0.0   2
X     n1    na    X         180.       0.0   2
X     n1    nb    X         180.       0.0   2
X     n1    nc    X         180.       0.0   2
X     n1    nd    X         180.       0.0   2
X     n1    ne    X         180.       0.0   2
X     n1    nf    X         180.       0.0   2
X     n1    nh    X         180.       0.0   2
X     n1    no    X         180.       0.0   2
X     n1    oh    X         180.       0.0   2
X     n1    os    X         180.       0.0   2
X     n1    p2    X         180.       0.0   2
X     n1    pb    X         180.       0.0   2
X     n1    pc    X         180.       0.0   2
X     n1    pd    X         180.       0.0   2
X     n1    pe    X         180.       0.0   2
X     n1    pf    X         180.       0.0   2
X     n1    p3    X         180.       0.0   2
X     n1    p4    X         180.       0.0   2
X     n1    px    X         180.       0.0   2
X     n1    p5    X         180.       0.0   2
X     n1    py    X         180.       0.0   2
X     n1    s2    X         180.       0.0   2
X     n1    sh    X         180.       0.0   2
X     n1    ss    X         180.       0.0   2
X     n1    s4    X         180.       0.0   2
X     n1    sx    X         180.       0.0   2
X     n1    s6    X         180.       0.0   2
X     n1    sy    X         180.       0.0   2
X     n2    n2    X         180.      12.6   2
X     n2    n2    X           0.      11.7   1
X     n2    ne    X         180.      12.6   2
X     n2    ne    X           0.      11.7   1
X     n2    nf    X         180.      12.6   2
X     n2    nf    X           0.      11.7   1
X     ne    nf    X         180.      12.6   2
X     ne    nf    X           0.      11.7   1
X     ne    ne    X         180.       5.0   2
X     nf    nf    X         180.       5.0   2
X     nc    nc    X         180.      16.7   2
X     nd    nd    X         180.      16.7   2
X     nc    nd    X         180.      16.7   2
X     n2    nc    X         180.      12.6   2
X     n2    nc    X           0.      11.7   1
X     n2    nd    X         180.      12.6   2
X     n2    nd    X           0.      11.7   1
X     n2    n3    X         180.      25.5   2
X     ne    n3    X         180.      25.5   2
X     nf    n3    X         180.      25.5   2
X     n2    n4    X         180.      33.5   2
X     ne    n4    X         180.      33.5   2
X     nf    n4    X         180.      33.5   2
X     n2    na    X         180.       7.1   2
X     ne    na    X         180.       7.1   2
X     nf    na    X         180.       7.1   2
X     na    nc    X         180.      20.1   2
X     na    nd    X         180.      20.1   2
X     n2    nh    X         180.      11.7   2
X     ne    nh    X         180.      11.7   2
X     nf    nh    X         180.      11.7   2
X     n2    no    X         180.       3.1   2
X     ne    no    X         180.       3.1   2
X     nf    no    X         180.       3.1   2
X     n2    oh    X         180.      13.4   2
X     ne    oh    X         180.      13.4   2
X     nf    oh    X         180.      13.4   2
X     n2    os    X         180.      12.6   2
X     ne    os    X         180.      12.6   2
X     nf    os    X         180.      12.6   2
X     nc    os    X         180.      20.1   2
X     nc    ss    X         180.      20.1   2
X     n2    p2    X         180.      22.6   2
X     n2    pe    X         180.      22.6   2
X     n2    pf    X         180.      22.6   2
X     ne    pf    X         180.      22.6   2
X     n2    pc    X         180.      22.6   2
X     n2    pd    X         180.      22.6   2
X     nc    p2    X         180.      22.6   2
X     nd    p2    X         180.      22.6   2
X     nc    pc    X         180.      27.6   2
X     nd    pd    X         180.      27.6   2
X     nd    pc    X         180.      27.6   2
X     nc    pd    X         180.      27.6   2
X     ne    pe    X           0.       2.5   1
X     nf    pf    X           0.       2.5   1
X     n2    p3    X         180.       8.8   2
X     n2    p4    X         180.      27.8   2  !!
X     ne    p4    X         180.      27.8   2  !!
X     nf    p4    X         180.      27.8   2  !!
X     n2    p5    X         180.      27.9   2  !!
X     ne    p5    X         180.       4.2   3
X     nf    p5    X         180.       4.2   3
X     ne    px    X         180.       4.2   3
X     nf    px    X         180.       4.2   3
X     n2    sh    X         180.       8.8   2
X     ne    sh    X         180.       8.8   2
X     nf    sh    X         180.       8.8   2
X     n2    ss    X         180.      11.7   2
X     n2    ss    X         180.       5.4   1
X     ne    ss    X         180.      11.7   2
X     ne    ss    X         180.       5.4   1
X     nf    ss    X         180.      11.7   2
X     nf    ss    X         180.       5.4   1
X     n2    s4    X         180.      27.8   2  !!
X     ne    sx    X         180.       6.3   3
X     nf    sx    X         180.       6.3   3
X     n2    s6    X         180.      27.9   2  !!
X     ne    sy    X         180.       2.1   3
X     ne    sy    X         180.      28.5   1
X     nf    sy    X         180.       2.1   3
X     nf    sy    X         180.      28.5   1
X     n3    n3    X           0.       9.4   2
X     n3    n4    X           0.       1.0   3
X     n3    na    X           0.       6.7   2
X     n3    nh    X           0.       8.0   2
X     n3    no    X         180.      16.7   2
X     n3    oh    X           0.       9.2   2
X     n3    os    X           0.       7.5   2
X     n3    p2    X         180.      13.4   2
X     n3    pe    X         180.      13.4   2
X     n3    pf    X         180.      13.4   2
X     n3    p3    X           0.       9.8   2
X     n3    p4    X         180.       8.8   2
X     n3    px    X         180.       8.8   2
X     n3    p5    X         180.      12.6   2
X     n3    py    X         180.      12.6   2
X     n3    sh    X           0.      13.0   2
X     n3    ss    X           0.      10.9   2
X     n3    s4    X           0.      15.7   2
X     n3    sx    X           0.      15.7   2
X     n3    s6    X           0.      13.1   2
X     n3    sy    X           0.      13.1   2
X     n4    n4    X           0.       0.8   3
X     n4    na    X           0.       1.0   3
X     n4    nh    X           0.       0.8   3
X     n4    no    X         180.       0.3   3
X     n4    oh    X           0.       1.4   3
X     n4    os    X           0.       2.4   3
X     n4    p2    X         180.       0.7   3
X     n4    pe    X         180.       0.7   3
X     n4    pf    X         180.       0.7   3
X     n4    p3    X           0.       0.6   3
X     n4    p4    X           0.       0.2   3
X     n4    px    X           0.       0.2   3
X     n4    p5    X           0.       0.4   3
X     n4    py    X           0.       0.4   3
X     n4    sh    X           0.       2.8   3
X     n4    ss    X           0.       1.4   3
X     n4    s4    X           0.       1.2   3
X     n4    sx    X           0.       1.2   3
X     n4    s6    X           0.       0.6   3
X     n4    sy    X           0.       0.6   3
X     na    na    X           0.       3.8   2
X     na    nh    X           0.       5.0   2
X     na    no    X         180.      25.1   2
X     na    oh    X           0.       4.2   2
X     na    os    X           0.       2.7   2
X     na    p2    X         180.       4.2   2
X     na    pe    X         180.       4.2   2
X     na    pf    X         180.       4.2   2
X     na    p3    X           0.       6.1   2
X     na    p4    X           0.       4.6   3
X     na    px    X           0.       4.6   3
X     na    p5    X         180.       3.5   2
X     na    py    X         180.       3.5   2
X     na    sh    X           0.       7.5   2
X     na    ss    X           0.      32.7   2
X     na    s4    X           0.       4.4   2
X     na    sx    X           0.       4.4   2
X     na    s6    X         180.      15.4   2
X     na    sy    X         180.      15.4   2
X     nh    nh    X         180.       7.5   3
X     nh    no    X         180.      10.7   2
X     nh    oh    X           0.       6.3   2
X     nh    os    X           0.       6.3   1
X     nh    p2    X         180.       5.9   2
X     nh    pe    X         180.       5.9   2
X     nh    pf    X         180.       5.9   2
X     nh    p3    X           0.       9.8   2
X     nh    p4    X           0.       4.9   3
X     nh    px    X           0.       4.9   3
X     nh    p5    X           0.       3.3   2
X     nh    py    X           0.       3.3   2
X     nh    sh    X           0.       6.7   2
X     nh    ss    X           0.       8.8   2
X     nh    s4    X           0.       3.1   2
X     nh    s4    X         180.       0.4   3
X     nh    sx    X           0.       3.1   2
X     nh    sx    X         180.       0.4   3
X     nh    s6    X         180.       0.4   2
X     nh    sy    X         180.       0.4   2
X     no    no    X         180.       1.7   4
X     no    no    X         180.       7.5   2
X     no    oh    X         180.      16.3   2
X     no    os    X         180.      12.6   2
X     no    p2    X         180.       1.3   2
X     no    pe    X         180.       1.3   2
X     no    pf    X         180.       1.3   2
X     no    p3    X         180.       8.0   2
X     no    p4    X         180.       2.4   2
X     no    px    X         180.       2.4   2
X     no    p5    X           0.      10.0   2
X     no    p5    X           0.       1.7   3
X     no    py    X           0.      10.0   2
X     no    py    X           0.       1.7   3
X     no    sh    X         180.       9.6   2
X     no    ss    X         180.      11.3   2
X     no    s4    X         180.      10.9   2
X     no    sx    X         180.      10.9   2
X     no    s6    X           0.       1.4   2
X     no    sy    X           0.       1.4   2
X     oh    oh    X           0.       6.7   2
X     oh    os    X           0.       6.7   2
X     oh    p2    X         180.       6.3   2
X     oh    pe    X         180.       6.3   2
X     oh    pf    X         180.       6.3   2
X     oh    p3    X         180.       1.7   3
X     oh    p4    X           0.       2.9   1
X     oh    px    X           0.       2.9   1
X     oh    p5    X           0.       2.2   3
X     oh    py    X           0.       2.2   3
X     oh    sh    X           0.      10.0   2
X     oh    ss    X           0.      10.0   2
X     oh    s4    X           0.      20.9   1
X     oh    sx    X           0.      20.9   1
X     oh    s6    X         180.      39.8   1
X     oh    sy    X         180.      39.8   1
X     os    os    X           0.       4.2   1
X     os    ss    X           0.       9.2   2
X     os    sh    X           0.       7.5   2
X     os    s4    X           0.       6.9   3
X     os    sx    X           0.       6.9   3
X     os    s6    X         180.       5.0   2
X     os    sy    X         180.       5.0   2
X     os    p2    X         180.      12.6   2
X     os    p2    X         180.       8.4   1
X     os    pe    X         180.      12.6   2
X     os    pe    X         180.       8.4   1
X     os    pf    X         180.      12.6   2
X     os    pf    X         180.       8.4   1
X     os    p3    X           0.       9.2   2
X     os    p4    X         180.       4.4   2
X     os    px    X         180.       4.4   2
X     os    p5    X           0.       3.3   2
X     os    py    X           0.       3.3   2
X     p2    p2    X         180.      27.6   2
X     p2    pe    X         180.      27.6   2
X     p2    pf    X         180.      27.6   2
X     p2    pc    X         180.      27.6   2
X     p2    pd    X         180.      27.6   2
X     pe    pe    X         180.       5.0   2
X     pf    pf    X         180.       5.0   2
X     pc    pc    X         180.      30.1   2
X     pd    pd    X         180.      30.1   2
X     pc    pd    X         180.      30.1   2
X     p2    p3    X           0.       5.0   1
X     pe    p3    X           0.       5.0   1
X     pf    p3    X           0.       5.0   1
X     p2    p4    X         180.      27.8   2  !!
X     pe    px    X           0.      10.3   2
X     pf    px    X           0.      10.3   2
X     p2    p5    X         180.      27.9   2  !!
X     pe    py    X           0.       8.0   1
X     pf    py    X           0.       8.0   1
X     p2    sh    X         180.       5.9   2
X     pe    sh    X         180.       5.9   2
X     pf    sh    X         180.       5.9   2
X     p2    ss    X         180.       5.9   2
X     pe    ss    X         180.       5.9   2
X     pf    ss    X         180.       5.9   2
X     p2    s4    X         180.      27.8   2  !!
X     pe    sx    X           0.       6.3   2
X     pf    sx    X           0.       6.3   2
X     p2    s6    X         180.      27.9   2  !!
X     pe    sy    X         180.       1.7   3
X     pf    sy    X         180.       1.7   3
X     p3    p3    X           0.       2.1   3
X     p3    p4    X           0.       3.8   1
X     p3    px    X           0.       3.8   1
X     p3    p5    X         180.       7.7   2
X     p3    py    X         180.       7.7   2
X     p3    sh    X           0.      19.3   2
X     p3    ss    X           0.       4.8   3
X     p3    ss    X           0.       4.8   3
X     p3    s4    X           0.      16.1   2
X     p3    sx    X           0.      16.1   2
X     p3    s6    X           0.       1.1   3
X     p3    sy    X           0.       1.1   3
X     p4    p4    X         180.      27.8   2  !!
X     px    px    X         180.       6.1   2
X     p4    p5    X         180.      27.8   2  !!
X     px    py    X         180.       1.3   2
X     p4    s4    X         180.      27.8   2  !!
X     px    sx    X           0.       3.6   1
X     p4    s6    X         180.      27.8   2  !!
X     px    sy    X           0.       0.5   3
X     p4    sh    X         180.       1.0   1
X     px    sh    X         180.       1.0   1
X     p4    ss    X         180.       2.5   2
X     px    ss    X         180.       2.5   2
X     p5    p5    X         180.      27.9   2  !!
X     py    py    X           0.       2.5   2
X     p5    sh    X           0.       1.3   3
X     py    sh    X           0.       1.3   3
X     p5    ss    X         180.      15.9   2
X     py    ss    X         180.      15.9   2
X     p5    s4    X         180.      27.9   2  !!
X     py    sx    X           0.       1.1   3
X     p5    s6    X         180.      27.9   2  !!
X     py    sy    X           0.       1.2   3
X     sh    sh    X           0.      23.4   3
X     sh    ss    X           0.      22.2   3
X     sh    s4    X           0.       2.9   3
X     sh    sx    X           0.       2.9   3
X     sh    s6    X         180.      19.5   2
X     sh    sy    X         180.      19.5   2
X     ss    ss    X           0.       0.0   3
X     ss    s4    X           0.       1.3   3
X     ss    sx    X           0.       1.3   3
X     ss    s6    X         180.      12.8   2
X     ss    sy    X         180.      12.8   2
X     s4    s4    X         180.      27.8   2  !!
X     sx    sx    X           0.       2.6   3
X     s4    s6    X         180.      27.9   2  !!
X     sx    sy    X         180.      18.1   2
X     s6    s6    X         180.      27.9   2  !!
X     sy    sy    X         180.       0.7   2
c3    c     sh    hs        180.       9.4   2
c3    c     sh    hs        180.       5.4   1
c2    c2    ss    c3        180.       4.6   2
c2    c2    ss    c3        180.       2.9   3
c2    c2    n     c         180.       2.7   2
c2    c2    n     c         180.       5.0   1
c     n     p2    c2        180.       4.2   2
c     n     p2    c2        180.       8.0   1
n     c3    c     n         180.       7.1   1
n     c3    c     n         180.       8.4   2
c     n     c3    c         180.       3.6   2
c     n     c3    c           0.       3.3   1
c3    c3    n     c         180.       2.1   4
c3    c3    n     c         180.       0.6   3
c3    c3    n     c           0.       2.2   1
c3    c3    c     n           0.       0.4   4
c3    c3    c     n           0.       0.3   2
c2    ne    p5    o           0.       9.6   1
c2    nf    p5    o           0.       9.6   1
ce    ne    p5    o           0.       9.6   1
ce    nf    p5    o           0.       9.6   1
cf    ne    p5    o           0.       9.6   1
cf    nf    p5    o           0.       9.6   1
hn    n     c     o         180.      10.5   2
hn    n     c     o           0.       8.4   1
c3    ss    ss    c3          0.      14.7   2
c3    ss    ss    c3          0.       2.5   3
c3    n3    nh    ca          0.       8.0   2
c3    n3    nh    ca          0.       8.0   3
c3    n3    p5    o         180.      12.6   2
c3    n3    p5    o           0.       9.6   3
ca    nh    oh    ho          0.       5.0   1
ca    nh    oh    ho          0.       6.3   2
oh    p5    os    c3          0.       1.0   3
oh    p5    os    c3          0.       5.0   2
os    p5    os    c3          0.       1.0   3
os    p5    os    c3          0.       5.0   2
h1    c3    c     o           0.       3.3   1
h1    c3    c     o         180.       0.3   3
hc    c3    c     o           0.       3.3   1
hc    c3    c     o         180.       0.3   3
hc    c3    c3    hc          0.       0.6   3
hc    c3    c3    c3          0.       0.7   3
hc    c3    c2    c2        180.       1.6   3
hc    c3    c2    c2          0.       4.8   1
ho    oh    c3    c3          0.       0.7   3
ho    oh    c3    c3          0.       1.0   1
ho    oh    c     o         180.       9.6   2
ho    oh    c     o           0.       8.0   1
c2    c2    c     o         180.       9.1   2
c2    c2    c     o           0.       1.3   3
c3    c2    c2    c3        180.      27.8   2
c3    c2    c2    c3        180.       8.0   1
c3    c3    c3    c3          0.       0.8   3
c3    c3    c3    c3        180.       1.0   2
c3    c3    c3    c3        180.       0.8   1
c3    c3    n3    c3          0.       1.3   3
c3    c3    n3    c3        180.       2.0   2
c3    c3    os    c3          0.       1.6   3
c3    c3    os    c3        180.       0.4   2
c3    c3    os    c           0.       1.6   3
c3    c3    os    c         180.       3.3   1
c3    os    c3    os          0.       0.4   3
c3    os    c3    os        180.       3.6   2
c3    os    c3    os        180.       5.7   1
c3    os    c3    na          0.       1.6   3
c3    os    c3    na          0.       2.7   2
o     c     os    c3        180.      11.3   2
o     c     os    c3        180.       5.9   1
os    c3    na    c2          0.       0.0   2
os    c3    na    c2          0.      10.5   1
os    c3    c3    os          0.       0.6   3
os    c3    c3    os          0.       4.9   2
os    c3    c3    oh          0.       0.6   3
os    c3    c3    oh          0.       4.9   2
oh    c3    c3    oh          0.       0.6   3
oh    c3    c3    oh          0.       4.9   2
f     c3    c3    f         180.       5.0   1
cl    c3    c3    cl        180.       1.9   1
br    c3    c3    br        180.       0.0   1
h1    c3    c3    os          0.       1.0   1
h1    c3    c3    oh          0.       1.0   1
h1    c3    c3    f           0.       0.8   1
h1    c3    c3    cl          0.       1.0   1
h1    c3    c3    br          0.       2.3   1
hc    c3    c3    os          0.       1.0   1
hc    c3    c3    oh          0.       1.0   1
hc    c3    c3    f           0.       0.8   1
hc    c3    c3    cl          0.       1.0   1
hc    c3    c3    br          0.       2.3   1
#   Improper angles not implemented in Makemol
#
#
#
NONBONDED
h1      2.4716    0.0657     ! Veenstra et al JCC,8,(1992),963
h2      2.2934    0.0657     ! Veenstra et al JCC,8,(1992),963
h3      2.1152    0.0657     ! Veenstra et al JCC,8,(1992),963
h4      2.5108    0.0628     ! Spellmeyer, one electrowithdr. neighbor
h5      2.4217    0.0628     ! Spellmeyer, two electrowithdr. neighbor
ha      2.5999    0.0628     ! Spellmeyer
hc      2.6498    0.0657     ! OPLS
hn      1.0692    0.0657     !!Ferguson base pair geom.
ho      0.0000    0.0000     ! OPLS Jorgensen, JACS,110,(1988),1657
hp      1.0692    0.0657     ! same to hs (be careful !)
hs      1.0692    0.0657     ! W. Cornell CH3SH   > CH3OH FEP
hw      0.0000    0.0000     ! OPLS Jorgensen, JACS,110,(1988),1657
hx      1.9602    0.0657     ! Veenstra et al JCC,8,(1992),963
o       2.9603    0.8793     ! OPLS
oh      3.0668    0.8809     ! OPLS
os      3.0004    0.7118     ! OPLS ether
ow      3.1511    0.6364     ! TIP3P water model
c       3.4001    0.3601     ! OPLS
c1      3.4001    0.3601     ! cp C
c2      3.4001    0.3601     ! sp2 atom in the middle of C=CD CD=C
c3      3.4001    0.4581     ! OPLS
ca      3.4001    0.3601     ! OPLS
cc      3.4001    0.3601     ! OPLS
cd      3.4001    0.3601     ! OPLS
ce      3.4001    0.3601     ! OPLS
cf      3.4001    0.3601     ! OPLS
cg      3.4001    0.3601     ! OPLS
ch      3.4001    0.3601     ! OPLS
cp      3.4001    0.3601     ! OPLS
cq      3.4001    0.3601     ! OPLS
cu      3.4001    0.3601     ! OPLS
cv      3.4001    0.3601     ! OPLS
cx      3.4001    0.3601     ! OPLS
cy      3.4001    0.3601     ! OPLS
n       3.2504    0.7118     ! OPLS
n1      3.2504    0.7118     ! OPLS
n2      3.2504    0.7118     ! OPLS
n3      3.2504    0.7118     ! OPLS
n4      3.2504    0.7118     ! OPLS
na      3.2504    0.7118     ! OPLS
nb      3.2504    0.7118     ! OPLS
nc      3.2504    0.7118     ! OPLS
nd      3.2504    0.7118     ! OPLS
ne      3.2504    0.7118     ! OPLS
nf      3.2504    0.7118     ! OPLS
nh      3.2504    0.7118     ! OPLS
no      3.2504    0.7118     ! OPLS
s       3.5640    1.0467     ! W. Cornell CH3SH and CH3SCH3 FEP's
s2      3.5640    1.0467     ! W. Cornell CH3SH and CH3SCH3 FEP's
s4      3.5640    1.0467     ! W. Cornell CH3SH and CH3SCH3 FEP's
s6      3.5640    1.0467     ! W. Cornell CH3SH and CH3SCH3 FEP's
sx      3.5640    1.0467     ! W. Cornell CH3SH and CH3SCH3 FEP's
sy      3.5640    1.0467     ! W. Cornell CH3SH and CH3SCH3 FEP's
sh      3.5640    1.0467     ! W. Cornell CH3SH and CH3SCH3 FEP's
ss      3.5640    1.0467     ! W. Cornell CH3SH and CH3SCH3 FEP's
p2      3.7422    0.8374     ! JCC,7,(1986),230;
p3      3.7422    0.8374     ! JCC,7,(1986),230;
p4      3.7422    0.8374     ! JCC,7,(1986),230;
p5      3.7422    0.8374     ! JCC,7,(1986),230;
pb      3.7422    0.8374     ! JCC,7,(1986),230;
px      3.7422    0.8374     ! JCC,7,(1986),230;
py      3.7422    0.8374     ! JCC,7,(1986),230;
f       3.1185    0.2554     ! Gough et al. JCC 13,(1992),963.
cl      3.4713    1.1096     ! Fox, JPCB,102,8070,(98),flex.mdl CHCl3
br      3.9560    1.3398     ! Junmei
i       4.1877    1.6748     ! JCC,7,(1986),230;
#
#
LJ_PAIRS
#    Lennard-Jones cross-terms from
#    J.P.M.Jämbeck, A.P.Lyubartsev, J.Phys.Chem.B 118, 3793 (2014)
c3 OW   2.900 0.6000
hc OW   2.600 0.2700
ca OW   3.400 0.4540
ha OW   2.800 0.1900
cc OW   3.400 0.4540
cd OW   3.400 0.4540
cp OW   3.400 0.4540
s  OW   2.900 1.0300
h1 OW   2.600 0.2914
oh OW   3.095 0.7724
o  OW   3.105 0.7477
c  OW   3.275 0.4705
cx OW   3.554 0.4000
ox OW   3.450 0.7000
n3 OW   3.240 0.5700
nh OW   3.240 0.5700
hn OW   2.008 0.2000
nr3 OW  2.600 0.9600
os OW   2.800 0.6600
cy OW   3.400 0.4540
h2 OW   2.600 0.2914
h4 OW   2.600 0.2914
n  OW   3.190 0.6908
nx3 OW   2.900 0.7908
nx2 OW   2.850 0.7308
ox2 OW   3.035 0.6505
ox3 OW   2.950 0.6505
cl OW    3.200 0.8800
f  OW    3.100 0.4000
br OW    3.500 1.1591
h5 OW    2.600 0.2914
c2 OW    3.550 0.5840
ce OW    3.550 0.5840
no OW    3.300 0.6208
o2n OW   3.419 0.6500
nb OW    3.050 0.6508
nc OW    3.050 0.6508
na OW    3.050 0.6508
nd OW    3.050 0.6508
n2 OW    3.050 0.6508
#
#
END